N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide

C33H39N3O2 — CID 10413966

IUPACN-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)cc2c1)C1CCCCCC1
InChIInChI=1S/C33H39N3O2/c37-31(25-5-3-1-2-4-6-25)34-28-11-12-29-26(16-28)17-30(36-29)24-7-9-27(10-8-24)35-32(38)33-18-21-13-22(19-33)15-23(14-21)20-33/h7-12,16-17,21-23,25,36H,1-6,13-15,18-20H2,(H,34,37)(H,35,38)
InChIKeyTVBKYLSLZBCAFK-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.90
Rot. Bonds5

About N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide

N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 10413966) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide
PubChem CID10413966
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC NameN-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)cc2c1)C1CCCCCC1
InChIInChI=1S/C33H39N3O2/c37-31(25-5-3-1-2-4-6-25)34-28-11-12-29-26(16-28)17-30(36-29)24-7-9-27(10-8-24)35-32(38)33-18-21-13-22(19-33)15-23(14-21)20-33/h7-12,16-17,21-23,25,36H,1-6,13-15,18-20H2,(H,34,37)(H,35,38)
InChIKeyTVBKYLSLZBCAFK-UHFFFAOYSA-N
XLogP7.90
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[4-[[2-(1-adamantyl)-2-oxoethyl]amino]phenyl]-1H-indol-6-yl]cyclohexanecarboxamide
CID 59715129
N-[4-[5-(cyclohexanecarbonylamino)-1H-indol-2-yl]phenyl]-2-methylcyclohexane-1-carboxamide
CID 10344111
N-[4-[5-(cyclohexanecarbonylamino)-1H-indol-2-yl]phenyl]cyclohexanecarboxamide;N-[2-[4-[[(3S,5R,7R)-4-hydroxy-3-methyladamantane-1-carbonyl]amino]phenyl]-1H-indol-5-yl]pyridine-2-carboxamide;N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-1H-indol-5-yl]pyridine-2-carboxamide
CID 160684453
N-[4-(1H-indol-2-yl)phenyl]cyclobutanecarboxamide
CID 20934546
N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide;N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclopentanecarboxamide;N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide;N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;bis(N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide);N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide
CID 160657271
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-1H-indol-6-yl]-2-methylcyclohexane-1-carboxamide
CID 71094972
N-(2-adamantyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-1H-indole-6-carboxamide
CID 59715101
2-[4-(adamantane-1-carbonylamino)phenyl]-N-[2,4-dimethyl-6-(2-methylpropyl)cyclohexyl]-1H-indole-5-carboxamide
CID 10438192
4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-cyclopentylbenzamide;4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-methylbenzamide;4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-(4-methylcyclohexyl)benzamide;N-[2-[4-(cyclopentylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 158726481
N-[2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-1H-indol-5-yl]pyridine-2-carboxamide
CID 10026881
N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10142190
2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 161005892

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide (CID 10413966) is N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)cc2c1)C1CCCCCC1.
What is the InChIKey of N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide?
The InChIKey is TVBKYLSLZBCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c37-31(25-5-3-1-2-4-6-25)34-28-11-12-29-26(16-28)17-30(36-29)24-7-9-27(10-8-24)35-32(38)33-18-21-13-22(19-33)15-23(14-21)20-33/h7-12,16-17,21-23,25,36H,1-6,13-15,18-20H2,(H,34,37)(H,35,38).
What are the key properties of N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide?
N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 509.69 g/mol, XLogP of 7.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cycloheptanecarbonylamino)-1H-indol-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 10413966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).