3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide

C35H43N3O4S — CID 146221025

IUPAC3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCC3)c2)cc1)C1Nc2ccc(O)cc2C1C1CCCCCCCC1
InChIInChI=1S/C35H43N3O4S/c39-28-16-19-32-31(23-28)33(26-10-5-3-1-2-4-6-11-26)34(37-32)35(40)36-24-25-14-17-29(18-15-25)43(41,42)30-13-9-12-27(22-30)38-20-7-8-21-38/h9,12-19,22-23,26,33-34,37,39H,1-8,10-11,20-21,24H2,(H,36,40)
InChIKeySPMVLAJMPMBKBG-UHFFFAOYSA-N
MW601.81 g/mol
LogP6.77
Rot. Bonds7

About 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide

3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 146221025) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID146221025
Molecular FormulaC35H43N3O4S
Molecular Weight601.81 g/mol
Exact Mass601.30
IUPAC Name3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCC3)c2)cc1)C1Nc2ccc(O)cc2C1C1CCCCCCCC1
InChIInChI=1S/C35H43N3O4S/c39-28-16-19-32-31(23-28)33(26-10-5-3-1-2-4-6-11-26)34(37-32)35(40)36-24-25-14-17-29(18-15-25)43(41,42)30-13-9-12-27(22-30)38-20-7-8-21-38/h9,12-19,22-23,26,33-34,37,39H,1-8,10-11,20-21,24H2,(H,36,40)
InChIKeySPMVLAJMPMBKBG-UHFFFAOYSA-N
XLogP6.77
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155109608
2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
CID 155109694
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 66610729
N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 66609056
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
3-morpholin-4-ylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 99258291
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 35617033
3-morpholin-4-ylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 50944620
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide (CID 146221025) is 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCC3)c2)cc1)C1Nc2ccc(O)cc2C1C1CCCCCCCC1.
What is the InChIKey of 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is SPMVLAJMPMBKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4S/c39-28-16-19-32-31(23-28)33(26-10-5-3-1-2-4-6-11-26)34(37-32)35(40)36-24-25-14-17-29(18-15-25)43(41,42)30-13-9-12-27(22-30)38-20-7-8-21-38/h9,12-19,22-23,26,33-34,37,39H,1-8,10-11,20-21,24H2,(H,36,40).
What are the key properties of 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide?
3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 601.81 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclononyl-5-hydroxy-N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146221025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).