4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C24H29ClN2O3 — CID 58306988

IUPAC4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C24H29ClN2O3/c25-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)13-22(27)23(28)26-14-16-5-9-18(10-6-16)24(29)30/h7-8,11-13,16,18H,1-6,9-10,14-15H2,(H,26,28)(H,29,30)
InChIKeyFSCGBRPSOZBKPB-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.69
Rot. Bonds6

About 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306988) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306988
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C24H29ClN2O3/c25-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)13-22(27)23(28)26-14-16-5-9-18(10-6-16)24(29)30/h7-8,11-13,16,18H,1-6,9-10,14-15H2,(H,26,28)(H,29,30)
InChIKeyFSCGBRPSOZBKPB-UHFFFAOYSA-N
XLogP4.69
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306988) is 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FSCGBRPSOZBKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c25-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)13-22(27)23(28)26-14-16-5-9-18(10-6-16)24(29)30/h7-8,11-13,16,18H,1-6,9-10,14-15H2,(H,26,28)(H,29,30).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 428.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).