3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid

C37H35N3O5 — CID 69181041

IUPAC3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)Cc2ccc(-c3cc4c5cc(C(=O)O)ccc5n(C)c4n(C)c3=O)cc2)cc1
InChIInChI=1S/C37H35N3O5/c1-38-34-18-13-28(37(42)43)19-32(34)33-20-31(36(41)39(2)35(33)38)27-11-5-24(6-12-27)21-40(22-25-7-14-29(44-3)15-8-25)23-26-9-16-30(45-4)17-10-26/h5-20H,21-23H2,1-4H3,(H,42,43)
InChIKeyVXSZQWPQQBGGNJ-UHFFFAOYSA-N
MW601.70 g/mol
LogP6.61
Rot. Bonds10

About 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid

3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid (PubChem CID 69181041) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid
PubChem CID69181041
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Name3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)Cc2ccc(-c3cc4c5cc(C(=O)O)ccc5n(C)c4n(C)c3=O)cc2)cc1
InChIInChI=1S/C37H35N3O5/c1-38-34-18-13-28(37(42)43)19-32(34)33-20-31(36(41)39(2)35(33)38)27-11-5-24(6-12-27)21-40(22-25-7-14-29(44-3)15-8-25)23-26-9-16-30(45-4)17-10-26/h5-20H,21-23H2,1-4H3,(H,42,43)
InChIKeyVXSZQWPQQBGGNJ-UHFFFAOYSA-N
XLogP6.61
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The IUPAC name of 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid (CID 69181041) is 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid.
What is the SMILES notation for 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The canonical SMILES for 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)Cc2ccc(-c3cc4c5cc(C(=O)O)ccc5n(C)c4n(C)c3=O)cc2)cc1.
What is the InChIKey of 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
The InChIKey is VXSZQWPQQBGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5/c1-38-34-18-13-28(37(42)43)19-32(34)33-20-31(36(41)39(2)35(33)38)27-11-5-24(6-12-27)21-40(22-25-7-14-29(44-3)15-8-25)23-26-9-16-30(45-4)17-10-26/h5-20H,21-23H2,1-4H3,(H,42,43).
What are the key properties of 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid?
3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid has a molecular weight of 601.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid is sourced from PubChem (CID 69181041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).