N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

C25H32N4O — CID 135171020

IUPACN-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(N)c(C)c2)C1
InChIInChI=1S/C25H32N4O/c1-3-29(25(30)24-14-19-7-4-5-10-23(19)28-24)21-9-6-8-20(15-21)27-16-18-11-12-22(26)17(2)13-18/h4-5,7,10-14,20-21,27-28H,3,6,8-9,15-16,26H2,1-2H3/t20-,21+/m1/s1
InChIKeyQZSRZRUBIIYINM-RTWAWAEBSA-N
MW404.56 g/mol
LogP4.62
Rot. Bonds6

About N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 135171020) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID135171020
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC NameN-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(N)c(C)c2)C1
InChIInChI=1S/C25H32N4O/c1-3-29(25(30)24-14-19-7-4-5-10-23(19)28-24)21-9-6-8-20(15-21)27-16-18-11-12-22(26)17(2)13-18/h4-5,7,10-14,20-21,27-28H,3,6,8-9,15-16,26H2,1-2H3/t20-,21+/m1/s1
InChIKeyQZSRZRUBIIYINM-RTWAWAEBSA-N
XLogP4.62
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135156924
N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076800
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015
N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155077096

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (CID 135171020) is N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(N)c(C)c2)C1.
What is the InChIKey of N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is QZSRZRUBIIYINM-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32N4O/c1-3-29(25(30)24-14-19-7-4-5-10-23(19)28-24)21-9-6-8-20(15-21)27-16-18-11-12-22(26)17(2)13-18/h4-5,7,10-14,20-21,27-28H,3,6,8-9,15-16,26H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 135171020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).