5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid

C29H34N4O4 — CID 118262808

IUPAC5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid
SMILESCN(C(=O)C1C(c2ccccc2)CCN1C(=O)C1CCC(CN)CC1)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C29H34N4O4/c1-32(22-11-12-24-21(15-22)16-25(31-24)29(36)37)28(35)26-23(19-5-3-2-4-6-19)13-14-33(26)27(34)20-9-7-18(17-30)8-10-20/h2-6,11-12,15-16,18,20,23,26,31H,7-10,13-14,17,30H2,1H3,(H,36,37)
InChIKeyFIVJTYOIQLOTOW-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.98
Rot. Bonds6

About 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid

5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid (PubChem CID 118262808) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid
PubChem CID118262808
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid
SMILESCN(C(=O)C1C(c2ccccc2)CCN1C(=O)C1CCC(CN)CC1)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C29H34N4O4/c1-32(22-11-12-24-21(15-22)16-25(31-24)29(36)37)28(35)26-23(19-5-3-2-4-6-19)13-14-33(26)27(34)20-9-7-18(17-30)8-10-20/h2-6,11-12,15-16,18,20,23,26,31H,7-10,13-14,17,30H2,1H3,(H,36,37)
InChIKeyFIVJTYOIQLOTOW-UHFFFAOYSA-N
XLogP3.98
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid (CID 118262808) is 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid is CN(C(=O)C1C(c2ccccc2)CCN1C(=O)C1CCC(CN)CC1)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid?
The InChIKey is FIVJTYOIQLOTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-32(22-11-12-24-21(15-22)16-25(31-24)29(36)37)28(35)26-23(19-5-3-2-4-6-19)13-14-33(26)27(34)20-9-7-18(17-30)8-10-20/h2-6,11-12,15-16,18,20,23,26,31H,7-10,13-14,17,30H2,1H3,(H,36,37).
What are the key properties of 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid?
5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]-methylamino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118262808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).