4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide

C32H40N8O3S — CID 23192216

IUPAC4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide
SMILESCC(C)NC1CN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3[nH]2)CCN1c1ccccn1
InChIInChI=1S/C32H40N8O3S/c1-24(2)34-31-23-38(16-19-40(31)30-10-6-7-13-33-30)32(41)29-21-26-20-27(11-12-28(26)35-29)36-44(42,43)39-17-14-37(15-18-39)22-25-8-4-3-5-9-25/h3-13,20-21,24,31,34-36H,14-19,22-23H2,1-2H3
InChIKeyCDFOROODPCSPMA-UHFFFAOYSA-N
MW616.79 g/mol
LogP3.32
Rot. Bonds9

About 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide

4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide (PubChem CID 23192216) has the molecular formula C32H40N8O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide
PubChem CID23192216
Molecular FormulaC32H40N8O3S
Molecular Weight616.79 g/mol
Exact Mass616.29
IUPAC Name4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide
SMILESCC(C)NC1CN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3[nH]2)CCN1c1ccccn1
InChIInChI=1S/C32H40N8O3S/c1-24(2)34-31-23-38(16-19-40(31)30-10-6-7-13-33-30)32(41)29-21-26-20-27(11-12-28(26)35-29)36-44(42,43)39-17-14-37(15-18-39)22-25-8-4-3-5-9-25/h3-13,20-21,24,31,34-36H,14-19,22-23H2,1-2H3
InChIKeyCDFOROODPCSPMA-UHFFFAOYSA-N
XLogP3.32
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 3006568
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
1H-indol-2-yl-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 26313190
N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 70018590
(5-methyl-1H-indol-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 122434949
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 26315953
N-benzyl-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 46376376
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 137362096
N-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole-2-carboxamide
CID 2814764
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide?
The IUPAC name of 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide (CID 23192216) is 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide?
The canonical SMILES for 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide is CC(C)NC1CN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc3[nH]2)CCN1c1ccccn1.
What is the InChIKey of 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide?
The InChIKey is CDFOROODPCSPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3S/c1-24(2)34-31-23-38(16-19-40(31)30-10-6-7-13-33-30)32(41)29-21-26-20-27(11-12-28(26)35-29)36-44(42,43)39-17-14-37(15-18-39)22-25-8-4-3-5-9-25/h3-13,20-21,24,31,34-36H,14-19,22-23H2,1-2H3.
What are the key properties of 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide?
4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide has a molecular weight of 616.79 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 23192216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).