N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

C26H37N3O2 — CID 40637610

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H37N3O2/c1-17-7-11-19(12-8-17)25(30)29-24(26(31)28-21-13-9-18(2)10-14-21)15-20-16-27-23-6-4-3-5-22(20)23/h3-6,16-19,21,24,27H,7-15H2,1-2H3,(H,28,31)(H,29,30)/t17?,18?,19?,21?,24-/m0/s1
InChIKeyTZQPDCPWRNZBLZ-WXHVLAMRSA-N
MW423.60 g/mol
LogP4.72
Rot. Bonds6

About N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 40637610) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID40637610
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H37N3O2/c1-17-7-11-19(12-8-17)25(30)29-24(26(31)28-21-13-9-18(2)10-14-21)15-20-16-27-23-6-4-3-5-22(20)23/h3-6,16-19,21,24,27H,7-15H2,1-2H3,(H,28,31)(H,29,30)/t17?,18?,19?,21?,24-/m0/s1
InChIKeyTZQPDCPWRNZBLZ-WXHVLAMRSA-N
XLogP4.72
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637586
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637587
N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 41168378
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
N-cyclopropyl-3-(1H-indol-3-yl)-2-(propylsulfamoylamino)propanamide
CID 110625954
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 40637610) is N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(C)CC2)CC1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is TZQPDCPWRNZBLZ-WXHVLAMRSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17-7-11-19(12-8-17)25(30)29-24(26(31)28-21-13-9-18(2)10-14-21)15-20-16-27-23-6-4-3-5-22(20)23/h3-6,16-19,21,24,27H,7-15H2,1-2H3,(H,28,31)(H,29,30)/t17?,18?,19?,21?,24-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 40637610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).