N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide

C30H32N4O3S — CID 135530615

IUPACN-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1)C1CC1
InChIInChI=1S/C30H32N4O3S/c35-30-28(26-19-24(13-16-27(26)32-30)33-38(36,37)25-14-15-25)29(22-7-3-1-4-8-22)31-23-11-9-21(10-12-23)20-34-17-5-2-6-18-34/h1,3-4,7-13,16,19,25,32-33,35H,2,5-6,14-15,17-18,20H2/b31-29+
InChIKeyDDFWTVUSLMXUQN-OWWNRXNESA-N
MW528.68 g/mol
LogP5.93
Rot. Bonds8

About N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide

N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide (PubChem CID 135530615) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
PubChem CID135530615
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC NameN-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1)C1CC1
InChIInChI=1S/C30H32N4O3S/c35-30-28(26-19-24(13-16-27(26)32-30)33-38(36,37)25-14-15-25)29(22-7-3-1-4-8-22)31-23-11-9-21(10-12-23)20-34-17-5-2-6-18-34/h1,3-4,7-13,16,19,25,32-33,35H,2,5-6,14-15,17-18,20H2/b31-29+
InChIKeyDDFWTVUSLMXUQN-OWWNRXNESA-N
XLogP5.93
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135622147
2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide
CID 175028284
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]-2-pyridin-2-ylacetamide
CID 150568972
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
CID 135431013
2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide
CID 135898548
3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol
CID 177186112
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
CID 154649076
2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
CID 137046497
2-hydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
CID 137046389
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
CID 135696664

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide?
The IUPAC name of N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide (CID 135530615) is N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide is O=S(=O)(Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1)C1CC1.
What is the InChIKey of N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide?
The InChIKey is DDFWTVUSLMXUQN-OWWNRXNESA-N. The full InChI is InChI=1S/C30H32N4O3S/c35-30-28(26-19-24(13-16-27(26)32-30)33-38(36,37)25-14-15-25)29(22-7-3-1-4-8-22)31-23-11-9-21(10-12-23)20-34-17-5-2-6-18-34/h1,3-4,7-13,16,19,25,32-33,35H,2,5-6,14-15,17-18,20H2/b31-29+.
What are the key properties of N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide?
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide has a molecular weight of 528.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 135530615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).