N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

C26H31N5O4S — CID 142943321

IUPACN-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(C(=O)NC2CCCCC2NC(=O)c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C26H31N5O4S/c1-31(2)24(30-36(3,34)35)18-9-11-19(12-10-18)25(32)28-21-6-4-5-7-22(21)29-26(33)20-13-8-17-14-15-27-23(17)16-20/h8-16,21-22,27H,4-7H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyHPFANTIZQJMBOO-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 142943321) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
PubChem CID142943321
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(C(=O)NC2CCCCC2NC(=O)c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C26H31N5O4S/c1-31(2)24(30-36(3,34)35)18-9-11-19(12-10-18)25(32)28-21-6-4-5-7-22(21)29-26(33)20-13-8-17-14-15-27-23(17)16-20/h8-16,21-22,27H,4-7H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyHPFANTIZQJMBOO-UHFFFAOYSA-N
XLogP2.91
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indole-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712391
N-cyclohexyl-1H-indole-6-carboxamide
CID 39706974
N-(2,2,3,3-tetramethylcyclopropyl)-1H-indole-6-carboxamide
CID 79357254
N-[2-[(dimethylamino)methyl]cyclohexyl]naphthalene-2-carboxamide
CID 110279247
N-(2-cyclopropyloxolan-3-yl)-1H-indole-6-carboxamide
CID 103864226
N-(azetidin-3-yl)-1H-indole-6-carboxamide
CID 66186513
N-(2-methoxycyclopentyl)-1H-indole-5-carboxamide
CID 55236061
N-[(3R)-2-oxoazepan-3-yl]-1H-indole-6-carboxamide
CID 6713907
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
N-[3-(dimethylcarbamoylamino)phenyl]-1H-indole-6-carboxamide
CID 167796814
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-indole-6-carboxamide
CID 39705283
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-1H-indole-5-carboxamide
CID 135107605

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (CID 142943321) is N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is CN(C)C(=NS(C)(=O)=O)c1ccc(C(=O)NC2CCCCC2NC(=O)c2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is HPFANTIZQJMBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-31(2)24(30-36(3,34)35)18-9-11-19(12-10-18)25(32)28-21-6-4-5-7-22(21)29-26(33)20-13-8-17-14-15-27-23(17)16-20/h8-16,21-22,27H,4-7H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 142943321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).