5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid

C29H31N3O2 — CID 68698795

IUPAC5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(NC3CCCC3)cn2)cc1
InChIInChI=1S/C29H31N3O2/c1-29(2,3)22-11-8-19(9-12-22)20-10-14-25-21(16-20)17-26(28(33)34)32(25)27-15-13-24(18-30-27)31-23-6-4-5-7-23/h8-18,23,31H,4-7H2,1-3H3,(H,33,34)
InChIKeyXQULOZAXJKUQHM-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.04
Rot. Bonds5

About 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid

5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 68698795) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID68698795
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(NC3CCCC3)cn2)cc1
InChIInChI=1S/C29H31N3O2/c1-29(2,3)22-11-8-19(9-12-22)20-10-14-25-21(16-20)17-26(28(33)34)32(25)27-15-13-24(18-30-27)31-23-6-4-5-7-23/h8-18,23,31H,4-7H2,1-3H3,(H,33,34)
InChIKeyXQULOZAXJKUQHM-UHFFFAOYSA-N
XLogP7.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid (CID 68698795) is 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid is CC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(NC3CCCC3)cn2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is XQULOZAXJKUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-29(2,3)22-11-8-19(9-12-22)20-10-14-25-21(16-20)17-26(28(33)34)32(25)27-15-13-24(18-30-27)31-23-6-4-5-7-23/h8-18,23,31H,4-7H2,1-3H3,(H,33,34).
What are the key properties of 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid?
5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 453.59 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 68698795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).