2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

C58H62F6N8O6 — CID 157329870

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc2c(C3CCN(C(C(=O)O)N4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H31F3N4O4.C29H31F3N4O2/c1-40-24-4-2-3-20-21(17-33-27(20)24)19-7-9-35(10-8-19)28(29(38)39)36-13-11-34(12-14-36)25(37)6-5-18-15-22(30)26(32)23(31)16-18;30-23-15-18(16-24(31)27(23)32)5-6-26(37)35-11-9-20(10-12-35)28(29(33)38)36-13-7-19(8-14-36)22-17-34-25-4-2-1-3-21(22)25/h2-6,15-17,19,28,33H,7-14H2,1H3,(H,38,39);1-6,15-17,19-20,28,34H,7-14H2,(H2,33,38)/b2*6-5+
InChIKeyBFDVVUDOPGROIW-HBVWGTQWSA-N
MW1081.17 g/mol
LogP8.61
Rot. Bonds13

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (PubChem CID 157329870) has the molecular formula C58H62F6N8O6 and a molecular weight of 1081.17 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
PubChem CID157329870
Molecular FormulaC58H62F6N8O6
Molecular Weight1081.17 g/mol
Exact Mass1080.47
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc2c(C3CCN(C(C(=O)O)N4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H31F3N4O4.C29H31F3N4O2/c1-40-24-4-2-3-20-21(17-33-27(20)24)19-7-9-35(10-8-19)28(29(38)39)36-13-11-34(12-14-36)25(37)6-5-18-15-22(30)26(32)23(31)16-18;30-23-15-18(16-24(31)27(23)32)5-6-26(37)35-11-9-20(10-12-35)28(29(33)38)36-13-7-19(8-14-36)22-17-34-25-4-2-1-3-21(22)25/h2-6,15-17,19,28,33H,7-14H2,1H3,(H,38,39);1-6,15-17,19-20,28,34H,7-14H2,(H2,33,38)/b2*6-5+
InChIKeyBFDVVUDOPGROIW-HBVWGTQWSA-N
XLogP8.61
TPSA171.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.17
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

CID 11563877
CID 11563877
CID 11614416
CID 11614416
(E)-2-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11512375
(E)-2-(4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11555827
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-7-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274486
N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 11498339
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11541114
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11548340
N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 11635942
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 58617619
methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
CID 58617722

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (CID 157329870) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is COc1cccc2c(C3CCN(C(C(=O)O)N4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The InChIKey is BFDVVUDOPGROIW-HBVWGTQWSA-N. The full InChI is InChI=1S/C29H31F3N4O4.C29H31F3N4O2/c1-40-24-4-2-3-20-21(17-33-27(20)24)19-7-9-35(10-8-19)28(29(38)39)36-13-11-34(12-14-36)25(37)6-5-18-15-22(30)26(32)23(31)16-18;30-23-15-18(16-24(31)27(23)32)5-6-26(37)35-11-9-20(10-12-35)28(29(33)38)36-13-7-19(8-14-36)22-17-34-25-4-2-1-3-21(22)25/h2-6,15-17,19,28,33H,7-14H2,1H3,(H,38,39);1-6,15-17,19-20,28,34H,7-14H2,(H2,33,38)/b2*6-5+.
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid has a molecular weight of 1081.17 g/mol, XLogP of 8.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 157329870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).