[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone

C43H55N7O2 — CID 68625032

IUPAC[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(Cc4ccccc4)C3)c2)CC1
InChIInChI=1S/C27H34N4O.C16H21N3O/c1-21(2)29-14-16-30(17-15-29)27(32)24-8-9-26-23(18-24)10-13-31(26)25-11-12-28(20-25)19-22-6-4-3-5-7-22;1-12(2)18-7-9-19(10-8-18)16(20)14-3-4-15-13(11-14)5-6-17-15/h3-10,13,18,21,25H,11-12,14-17,19-20H2,1-2H3;3-6,11-12,17H,7-10H2,1-2H3
InChIKeyDPVRSVIHMXPDBU-UHFFFAOYSA-N
MW701.96 g/mol
LogP6.59
Rot. Bonds7

About [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone

[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 68625032) has the molecular formula C43H55N7O2 and a molecular weight of 701.96 g/mol. Its IUPAC name is [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID68625032
Molecular FormulaC43H55N7O2
Molecular Weight701.96 g/mol
Exact Mass701.44
IUPAC Name[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(Cc4ccccc4)C3)c2)CC1
InChIInChI=1S/C27H34N4O.C16H21N3O/c1-21(2)29-14-16-30(17-15-29)27(32)24-8-9-26-23(18-24)10-13-31(26)25-11-12-28(20-25)19-22-6-4-3-5-7-22;1-12(2)18-7-9-19(10-8-18)16(20)14-3-4-15-13(11-14)5-6-17-15/h3-10,13,18,21,25H,11-12,14-17,19-20H2,1-2H3;3-6,11-12,17H,7-10H2,1-2H3
InChIKeyDPVRSVIHMXPDBU-UHFFFAOYSA-N
XLogP6.59
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile
CID 87519312
(4-propan-2-ylpiperazin-1-yl)-[1-(1-propylpiperidin-4-yl)indol-5-yl]methanone
CID 68621990
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 97470101
[3-[(4-benzylpiperidin-1-yl)methyl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25059867
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061
[2-(4-hydroxypiperidine-1-carbonyl)-1H-indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68680973
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
4-(4-benzylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 110600792
[1-(4-imino-5-phenylpentan-2-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 174568018
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 25060402

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone (CID 68625032) is [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(Cc4ccccc4)C3)c2)CC1.
What is the InChIKey of [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is DPVRSVIHMXPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O.C16H21N3O/c1-21(2)29-14-16-30(17-15-29)27(32)24-8-9-26-23(18-24)10-13-31(26)25-11-12-28(20-25)19-22-6-4-3-5-7-22;1-12(2)18-7-9-19(10-8-18)16(20)14-3-4-15-13(11-14)5-6-17-15/h3-10,13,18,21,25H,11-12,14-17,19-20H2,1-2H3;3-6,11-12,17H,7-10H2,1-2H3.
What are the key properties of [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 701.96 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 68625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).