ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

C76H81N11O8 — CID 158829776

IUPACethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C29H30N4O3.C28H28N4O3.C19H23N3O2/c1-2-36-28(35)22-19-31-26(32-20-22)17-29(23-8-4-3-5-9-23)12-14-33(15-13-29)27(34)16-21-18-30-25-11-7-6-10-24(21)25;33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-11,18-20,30H,2,12-17H2,1H3;1-9,16-18,29,33H,10-15,19H2;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyIWWZJIWVFUUGHY-UHFFFAOYSA-N
MW1276.55 g/mol
LogP10.48
Rot. Bonds19

About ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 158829776) has the molecular formula C76H81N11O8 and a molecular weight of 1276.55 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID158829776
Molecular FormulaC76H81N11O8
Molecular Weight1276.55 g/mol
Exact Mass1275.63
IUPAC Nameethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C29H30N4O3.C28H28N4O3.C19H23N3O2/c1-2-36-28(35)22-19-31-26(32-20-22)17-29(23-8-4-3-5-9-23)12-14-33(15-13-29)27(34)16-21-18-30-25-11-7-6-10-24(21)25;33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-11,18-20,30H,2,12-17H2,1H3;1-9,16-18,29,33H,10-15,19H2;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyIWWZJIWVFUUGHY-UHFFFAOYSA-N
XLogP10.48
TPSA251.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.55
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 148626208
2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone
CID 157291520
1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-(4-acetylpiperazin-1-yl)-4-[2-(2-phenylethyl)-4-pyridinyl]cyclopenta-1,4-diene-1-carboximidamide;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;4-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;3-phenyl-1-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperidin-4-ylcyclopenta-1,4-dien-1-yl]propan-1-one;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboximidamide
CID 157550436
1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;4-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;3-phenyl-1-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperidin-4-ylcyclopenta-1,4-dien-1-yl]propan-1-one;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboximidamide
CID 157592368
ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-2-yl)ethanone
CID 157724383
1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-2-yl)ethanone
CID 157724384
2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 158041780
ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
CID 158089891
2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 158179832
1-[2-[(1,4-Diphenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[(1,4-diphenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158186500
ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-methyl-N,4-diphenylpiperidine-1-carboxamide
CID 158349500
N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158440951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 158829776) is ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is IWWZJIWVFUUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3.C28H28N4O3.C19H23N3O2/c1-2-36-28(35)22-19-31-26(32-20-22)17-29(23-8-4-3-5-9-23)12-14-33(15-13-29)27(34)16-21-18-30-25-11-7-6-10-24(21)25;33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-11,18-20,30H,2,12-17H2,1H3;1-9,16-18,29,33H,10-15,19H2;3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 1276.55 g/mol, XLogP of 10.48, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 158829776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).