1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H18ClFN2O3 — CID 120543884

IUPAC1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1[nH]c2ccc(F)cc2c1Cl
InChIInChI=1S/C17H18ClFN2O3/c18-13-11-8-10(19)4-5-12(11)21-14(13)15(22)20-9-17(16(23)24)6-2-1-3-7-17/h4-5,8,21H,1-3,6-7,9H2,(H,20,22)(H,23,24)
InChIKeyHCMMHUFZMWLNID-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.73
Rot. Bonds4

About 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543884) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543884
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1[nH]c2ccc(F)cc2c1Cl
InChIInChI=1S/C17H18ClFN2O3/c18-13-11-8-10(19)4-5-12(11)21-14(13)15(22)20-9-17(16(23)24)6-2-1-3-7-17/h4-5,8,21H,1-3,6-7,9H2,(H,20,22)(H,23,24)
InChIKeyHCMMHUFZMWLNID-UHFFFAOYSA-N
XLogP3.73
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[[(5-fluoropyridine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104638379
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
3-chloro-5-fluoro-N-(3-hydroxycyclobutyl)-1H-indole-2-carboxamide
CID 166236895
1-[(3,5-dichloro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176792
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 82833458
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120543884) is 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1[nH]c2ccc(F)cc2c1Cl.
What is the InChIKey of 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HCMMHUFZMWLNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c18-13-11-8-10(19)4-5-12(11)21-14(13)15(22)20-9-17(16(23)24)6-2-1-3-7-17/h4-5,8,21H,1-3,6-7,9H2,(H,20,22)(H,23,24).
What are the key properties of 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 352.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).