1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

C29H27N5O2 — CID 135372815

IUPAC1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C29H27N5O2/c1-33-27-9-6-20(14-21(27)15-28(33)29(35)36)25-16-26(23-17-30-11-10-24(23)32-25)31-22-7-4-19(5-8-22)18-34-12-2-3-13-34/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,32)(H,35,36)
InChIKeyMOKIGCKFZPZODU-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.83
Rot. Bonds6

About 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid

1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (PubChem CID 135372815) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
PubChem CID135372815
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C29H27N5O2/c1-33-27-9-6-20(14-21(27)15-28(33)29(35)36)25-16-26(23-17-30-11-10-24(23)32-25)31-22-7-4-19(5-8-22)18-34-12-2-3-13-34/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,32)(H,35,36)
InChIKeyMOKIGCKFZPZODU-UHFFFAOYSA-N
XLogP5.83
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid (CID 135372815) is 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21.
What is the InChIKey of 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
The InChIKey is MOKIGCKFZPZODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-33-27-9-6-20(14-21(27)15-28(33)29(35)36)25-16-26(23-17-30-11-10-24(23)32-25)31-22-7-4-19(5-8-22)18-34-12-2-3-13-34/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,32)(H,35,36).
What are the key properties of 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid?
1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid is sourced from PubChem (CID 135372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).