1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid

C25H25N3O4 — CID 69180460

IUPAC1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(CN3CCOCC3)cc2)cc2c3cc(C(=O)O)ccc3n(C)c21
InChIInChI=1S/C25H25N3O4/c1-26-22-8-7-18(25(30)31)13-20(22)21-14-19(24(29)27(2)23(21)26)17-5-3-16(4-6-17)15-28-9-11-32-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31)
InChIKeyBHEGPFPDTOKZNS-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.23
Rot. Bonds4

About 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid

1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid (PubChem CID 69180460) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid
PubChem CID69180460
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(CN3CCOCC3)cc2)cc2c3cc(C(=O)O)ccc3n(C)c21
InChIInChI=1S/C25H25N3O4/c1-26-22-8-7-18(25(30)31)13-20(22)21-14-19(24(29)27(2)23(21)26)17-5-3-16(4-6-17)15-28-9-11-32-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31)
InChIKeyBHEGPFPDTOKZNS-UHFFFAOYSA-N
XLogP3.23
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid with MolForge

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Related Compounds

4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39234276
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
CID 59303659
CID 59303659
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
1-methyl-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)quinolin-2-one
CID 177027614
5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 69281320
3-(morpholin-4-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174369
3-(morpholin-4-ylmethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175764
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N,N-dimethyl-4-(morpholin-4-ylmethyl)benzamide
CID 43918660
ethane;(4-methyl-1,4-diazepan-1-yl)-[4-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanone
CID 144717955

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The IUPAC name of 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid (CID 69180460) is 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid.
What is the SMILES notation for 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The canonical SMILES for 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid is Cn1c(=O)c(-c2ccc(CN3CCOCC3)cc2)cc2c3cc(C(=O)O)ccc3n(C)c21.
What is the InChIKey of 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The InChIKey is BHEGPFPDTOKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-26-22-8-7-18(25(30)31)13-20(22)21-14-19(24(29)27(2)23(21)26)17-5-3-16(4-6-17)15-28-9-11-32-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H,30,31).
What are the key properties of 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid is sourced from PubChem (CID 69180460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).