N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide

C28H36N4O4 — CID 21255298

IUPACN-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCOc1cccc(OC)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIInChI=1S/C28H36N4O4/c1-28(26(33)30-17-19-10-5-4-6-11-19,16-20-18-29-22-13-8-7-12-21(20)22)32-27(34)31-25-23(35-2)14-9-15-24(25)36-3/h7-9,12-15,18-19,29H,4-6,10-11,16-17H2,1-3H3,(H,30,33)(H2,31,32,34)
InChIKeyYHKDBXFQRVOBJO-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.00
Rot. Bonds9

About N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide

N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 21255298) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide
PubChem CID21255298
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCOc1cccc(OC)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIInChI=1S/C28H36N4O4/c1-28(26(33)30-17-19-10-5-4-6-11-19,16-20-18-29-22-13-8-7-12-21(20)22)32-27(34)31-25-23(35-2)14-9-15-24(25)36-3/h7-9,12-15,18-19,29H,4-6,10-11,16-17H2,1-3H3,(H,30,33)(H2,31,32,34)
InChIKeyYHKDBXFQRVOBJO-UHFFFAOYSA-N
XLogP5.00
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
N-(cyclohexylmethyl)-3-(1H-indol-3-yl)-2-oxopropanamide
CID 91562917
3-cyclohexyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 43003981
(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 59942271
1-(2-cyclohexylethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108888651
N-[2-(cyclohexylmethylamino)ethyl]-3-(1H-indol-3-yl)propanamide
CID 68709397
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2,6-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086533
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 21255298) is N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide is COc1cccc(OC)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is YHKDBXFQRVOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(26(33)30-17-19-10-5-4-6-11-19,16-20-18-29-22-13-8-7-12-21(20)22)32-27(34)31-25-23(35-2)14-9-15-24(25)36-3/h7-9,12-15,18-19,29H,4-6,10-11,16-17H2,1-3H3,(H,30,33)(H2,31,32,34).
What are the key properties of N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide?
N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 492.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 21255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).