2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid

C28H37N3O7 — CID 25185853

IUPAC2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N(CC(=O)O)C(C(=O)NC3CCCCC3)C3CCCCC3)c2cc1OC
InChIInChI=1S/C28H37N3O7/c1-37-22-13-19-20(15-29-21(19)14-23(22)38-2)26(34)28(36)31(16-24(32)33)25(17-9-5-3-6-10-17)27(35)30-18-11-7-4-8-12-18/h13-15,17-18,25,29H,3-12,16H2,1-2H3,(H,30,35)(H,32,33)
InChIKeyGQMWLVQZBLBYPO-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.68
Rot. Bonds10

About 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid

2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid (PubChem CID 25185853) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid
PubChem CID25185853
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N(CC(=O)O)C(C(=O)NC3CCCCC3)C3CCCCC3)c2cc1OC
InChIInChI=1S/C28H37N3O7/c1-37-22-13-19-20(15-29-21(19)14-23(22)38-2)26(34)28(36)31(16-24(32)33)25(17-9-5-3-6-10-17)27(35)30-18-11-7-4-8-12-18/h13-15,17-18,25,29H,3-12,16H2,1-2H3,(H,30,35)(H,32,33)
InChIKeyGQMWLVQZBLBYPO-UHFFFAOYSA-N
XLogP3.68
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclopropyl-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113206859
4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid
CID 68953402
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 122607442
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 3190827
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
5-bromo-N-cyclopentyl-1H-indole-3-carboxamide
CID 172654540
N-cyclopentyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208021

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid (CID 25185853) is 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid is COc1cc2[nH]cc(C(=O)C(=O)N(CC(=O)O)C(C(=O)NC3CCCCC3)C3CCCCC3)c2cc1OC.
What is the InChIKey of 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid?
The InChIKey is GQMWLVQZBLBYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-37-22-13-19-20(15-29-21(19)14-23(22)38-2)26(34)28(36)31(16-24(32)33)25(17-9-5-3-6-10-17)27(35)30-18-11-7-4-8-12-18/h13-15,17-18,25,29H,3-12,16H2,1-2H3,(H,30,35)(H,32,33).
What are the key properties of 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid?
2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid has a molecular weight of 527.62 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-[2-(5,6-dimethoxy-1H-indol-3-yl)-2-oxoacetyl]amino]acetic acid is sourced from PubChem (CID 25185853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).