3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H12Cl2N2O2 — CID 139931360

IUPAC3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyMFQSCZNIWXPKRU-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.28
Rot. Bonds3

About 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 139931360) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID139931360
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyMFQSCZNIWXPKRU-UHFFFAOYSA-N
XLogP4.28
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid
CID 57087791
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
CID 22310972
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
CID 69355381
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
CID 86759581
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
1-benzylindole-2,3-diamine
CID 142192316
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
9-[(3-chloro-4-methylphenyl)methyl]carbazole-4-carboxamide
CID 174414833
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 139931360) is 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is Nc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is MFQSCZNIWXPKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22).
What are the key properties of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 335.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 139931360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).