4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid

C22H16ClFN2O3 — CID 165180001

IUPAC4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)ccc(F)c2[nH]1
InChIInChI=1S/C22H16ClFN2O3/c23-16-10-14(6-9-20(16)29-12-13-4-2-1-3-5-13)25-18-8-7-17(24)21-15(18)11-19(26-21)22(27)28/h1-11,25-26H,12H2,(H,27,28)
InChIKeyNQLJDAHZGHDEDR-UHFFFAOYSA-N
MW410.83 g/mol
LogP5.98
Rot. Bonds6

About 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid

4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid (PubChem CID 165180001) has the molecular formula C22H16ClFN2O3 and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
PubChem CID165180001
Molecular FormulaC22H16ClFN2O3
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)ccc(F)c2[nH]1
InChIInChI=1S/C22H16ClFN2O3/c23-16-10-14(6-9-20(16)29-12-13-4-2-1-3-5-13)25-18-8-7-17(24)21-15(18)11-19(26-21)22(27)28/h1-11,25-26H,12H2,(H,27,28)
InChIKeyNQLJDAHZGHDEDR-UHFFFAOYSA-N
XLogP5.98
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.83
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid
CID 165179987
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
CID 165179889
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126121688
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid (CID 165180001) is 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)ccc(F)c2[nH]1.
What is the InChIKey of 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is NQLJDAHZGHDEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3/c23-16-10-14(6-9-20(16)29-12-13-4-2-1-3-5-13)25-18-8-7-17(24)21-15(18)11-19(26-21)22(27)28/h1-11,25-26H,12H2,(H,27,28).
What are the key properties of 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid?
4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 410.83 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 165180001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).