5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane

C23H18Cl2N2O4 — CID 144618913

IUPAC5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane
SMILESC.O=C(O)c1cc(-n2ccc3cc(Nc4ccc(Cl)cc4C(=O)O)ccc32)ccc1Cl
InChIInChI=1S/C22H14Cl2N2O4.CH4/c23-13-1-5-19(17(10-13)22(29)30)25-14-2-6-20-12(9-14)7-8-26(20)15-3-4-18(24)16(11-15)21(27)28;/h1-11,25H,(H,27,28)(H,29,30);1H4
InChIKeyUHIWYLBGAFJVPN-UHFFFAOYSA-N
MW457.31 g/mol
LogP6.71
Rot. Bonds5

About 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane

5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane (PubChem CID 144618913) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane.

Molecular Properties

Compound Name5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane
PubChem CID144618913
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane
SMILESC.O=C(O)c1cc(-n2ccc3cc(Nc4ccc(Cl)cc4C(=O)O)ccc32)ccc1Cl
InChIInChI=1S/C22H14Cl2N2O4.CH4/c23-13-1-5-19(17(10-13)22(29)30)25-14-2-6-20-12(9-14)7-8-26(20)15-3-4-18(24)16(11-15)21(27)28;/h1-11,25H,(H,27,28)(H,29,30);1H4
InChIKeyUHIWYLBGAFJVPN-UHFFFAOYSA-N
XLogP6.71
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
CID 90152581
5-chloro-2-[(1,2-dimethylindol-5-yl)amino]benzoic acid
CID 46185781
5-chloro-2-[[1-(cyclopropylmethyl)indol-5-yl]amino]benzoic acid
CID 90152599
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
CID 90153154
2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid
CID 90152676
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
CID 107575496
5-chloro-2-(3,4-dichloroanilino)benzamide
CID 141087561
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
CID 159373042
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
5-(4-bromo-2-carbamoylanilino)-2-chlorobenzoic acid
CID 114890010

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane?
The IUPAC name of 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane (CID 144618913) is 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane.
What is the SMILES notation for 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane?
The canonical SMILES for 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane is C.O=C(O)c1cc(-n2ccc3cc(Nc4ccc(Cl)cc4C(=O)O)ccc32)ccc1Cl.
What is the InChIKey of 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane?
The InChIKey is UHIWYLBGAFJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4.CH4/c23-13-1-5-19(17(10-13)22(29)30)25-14-2-6-20-12(9-14)7-8-26(20)15-3-4-18(24)16(11-15)21(27)28;/h1-11,25H,(H,27,28)(H,29,30);1H4.
What are the key properties of 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane?
5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane has a molecular weight of 457.31 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-carboxy-4-chloroanilino)indol-1-yl]-2-chlorobenzoic acid;methane is sourced from PubChem (CID 144618913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).