6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid

C28H32N6O3S — CID 21091569

IUPAC6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid
SMILESCCN(CCCN1CCCC1)c1ccc(Nc2nc(N)c(C(=O)c3ccc4cc(C(=O)O)[nH]c4c3)s2)cc1
InChIInChI=1S/C28H32N6O3S/c1-2-34(15-5-14-33-12-3-4-13-33)21-10-8-20(9-11-21)30-28-32-26(29)25(38-28)24(35)19-7-6-18-16-23(27(36)37)31-22(18)17-19/h6-11,16-17,31H,2-5,12-15,29H2,1H3,(H,30,32)(H,36,37)
InChIKeyQXMCMCDIGGIGLS-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.19
Rot. Bonds11

About 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid

6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid (PubChem CID 21091569) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid
PubChem CID21091569
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid
SMILESCCN(CCCN1CCCC1)c1ccc(Nc2nc(N)c(C(=O)c3ccc4cc(C(=O)O)[nH]c4c3)s2)cc1
InChIInChI=1S/C28H32N6O3S/c1-2-34(15-5-14-33-12-3-4-13-33)21-10-8-20(9-11-21)30-28-32-26(29)25(38-28)24(35)19-7-6-18-16-23(27(36)37)31-22(18)17-19/h6-11,16-17,31H,2-5,12-15,29H2,1H3,(H,30,32)(H,36,37)
InChIKeyQXMCMCDIGGIGLS-UHFFFAOYSA-N
XLogP5.19
TPSA127.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid (CID 21091569) is 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid is CCN(CCCN1CCCC1)c1ccc(Nc2nc(N)c(C(=O)c3ccc4cc(C(=O)O)[nH]c4c3)s2)cc1.
What is the InChIKey of 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid?
The InChIKey is QXMCMCDIGGIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-2-34(15-5-14-33-12-3-4-13-33)21-10-8-20(9-11-21)30-28-32-26(29)25(38-28)24(35)19-7-6-18-16-23(27(36)37)31-22(18)17-19/h6-11,16-17,31H,2-5,12-15,29H2,1H3,(H,30,32)(H,36,37).
What are the key properties of 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid?
6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid has a molecular weight of 532.67 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-2-[4-[ethyl(3-pyrrolidin-1-ylpropyl)amino]anilino]-1,3-thiazole-5-carbonyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 21091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).