6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid

C19H18ClNO3 — CID 71765803

IUPAC6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(CO)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-19(2,10-22)12-5-3-11(4-6-12)13-7-14-15(18(23)24)9-21-17(14)8-16(13)20/h3-9,21-22H,10H2,1-2H3,(H,23,24)
InChIKeyBUXGLMHGEKZJGD-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.46
Rot. Bonds4

About 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765803) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765803
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(CO)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-19(2,10-22)12-5-3-11(4-6-12)13-7-14-15(18(23)24)9-21-17(14)8-16(13)20/h3-9,21-22H,10H2,1-2H3,(H,23,24)
InChIKeyBUXGLMHGEKZJGD-UHFFFAOYSA-N
XLogP4.46
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid (CID 71765803) is 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid is CC(C)(CO)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.
What is the InChIKey of 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is BUXGLMHGEKZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-19(2,10-22)12-5-3-11(4-6-12)13-7-14-15(18(23)24)9-21-17(14)8-16(13)20/h3-9,21-22H,10H2,1-2H3,(H,23,24).
What are the key properties of 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).