4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C23H22Cl2N2O3 — CID 58306531

IUPAC4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(Cl)ccc1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C23H22Cl2N2O3/c24-17-5-7-20-16(11-17)9-10-27(20)21-8-6-18(25)12-19(21)22(28)26-13-14-1-3-15(4-2-14)23(29)30/h5-12,14-15H,1-4,13H2,(H,26,28)(H,29,30)
InChIKeyZTEYRNWTFJLGPR-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.56
Rot. Bonds5

About 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306531) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306531
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(Cl)ccc1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C23H22Cl2N2O3/c24-17-5-7-20-16(11-17)9-10-27(20)21-8-6-18(25)12-19(21)22(28)26-13-14-1-3-15(4-2-14)23(29)30/h5-12,14-15H,1-4,13H2,(H,26,28)(H,29,30)
InChIKeyZTEYRNWTFJLGPR-UHFFFAOYSA-N
XLogP5.56
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
2-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16793100
4-chloro-N-[(4-chlorocyclohexyl)methyl]-2-methylbenzamide
CID 106134057
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526397
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
5-chloro-N-(cyclopropylmethyl)-2-(ethylamino)benzamide
CID 62173260
4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470552
4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306988
5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 163367580
4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 42537037
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
5-chloro-N-[(3-chlorocyclopentyl)methyl]-2-methoxybenzamide
CID 114146911

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306531) is 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(Cl)ccc1-n1ccc2cc(Cl)ccc21.
What is the InChIKey of 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZTEYRNWTFJLGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c24-17-5-7-20-16(11-17)9-10-27(20)21-8-6-18(25)12-19(21)22(28)26-13-14-1-3-15(4-2-14)23(29)30/h5-12,14-15H,1-4,13H2,(H,26,28)(H,29,30).
What are the key properties of 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.35 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).