3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid

C21H18ClNO5 — CID 11177042

IUPAC3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCC(=O)O)c2cc(C(=O)O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO5/c1-12-16(3-2-4-19(24)25)17-11-14(21(27)28)7-10-18(17)23(12)20(26)13-5-8-15(22)9-6-13/h5-11H,2-4H2,1H3,(H,24,25)(H,27,28)
InChIKeyKQJRYWXWGPKVKR-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.40
Rot. Bonds6

About 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid

3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid (PubChem CID 11177042) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid
PubChem CID11177042
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCC(=O)O)c2cc(C(=O)O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO5/c1-12-16(3-2-4-19(24)25)17-11-14(21(27)28)7-10-18(17)23(12)20(26)13-5-8-15(22)9-6-13/h5-11H,2-4H2,1H3,(H,24,25)(H,27,28)
InChIKeyKQJRYWXWGPKVKR-UHFFFAOYSA-N
XLogP4.40
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid (CID 11177042) is 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid is Cc1c(CCCC(=O)O)c2cc(C(=O)O)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid?
The InChIKey is KQJRYWXWGPKVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-12-16(3-2-4-19(24)25)17-11-14(21(27)28)7-10-18(17)23(12)20(26)13-5-8-15(22)9-6-13/h5-11H,2-4H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid?
3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid has a molecular weight of 399.83 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 11177042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).