1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid

C26H21N3O2 — CID 172797690

IUPAC1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1nc(C(=O)O)cc2c3cc(N(c4ccccc4)c4ccccc4)ccc3n(C)c12
InChIInChI=1S/C26H21N3O2/c1-17-25-22(16-23(27-17)26(30)31)21-15-20(13-14-24(21)28(25)2)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,30,31)
InChIKeyQKWYMDSYNLYTMF-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.20
Rot. Bonds4

About 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid

1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 172797690) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID172797690
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1nc(C(=O)O)cc2c3cc(N(c4ccccc4)c4ccccc4)ccc3n(C)c12
InChIInChI=1S/C26H21N3O2/c1-17-25-22(16-23(27-17)26(30)31)21-15-20(13-14-24(21)28(25)2)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,30,31)
InChIKeyQKWYMDSYNLYTMF-UHFFFAOYSA-N
XLogP6.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indol-3-yl]methanol
CID 175716075
9-methyl-2-N,2-N,7-N,7-N-tetraphenylcarbazole-2,7-diamine
CID 121465213
(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 136742144
9-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,4-dimethylcyclobutyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 168736678
4-methoxy-5-methylpyrido[3,2-b]indole-2-carboxylic acid
CID 10563006
3-N,3-N,6-N,6-N-tetrakis[4-(dimethylamino)phenyl]-9-methylcarbazole-3,6-diamine
CID 143236484
6-N,21-N-bis(4-tert-butylphenyl)-3,24-dimethyl-6-N,21-N-diphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 59181739
5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025405
N-[4-(9-methylcarbazol-3-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631436
N-[4-[4-(5-methylbenzo[b]carbazol-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 126631207
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
6-N,18-N-bis(9-methylcarbazol-3-yl)-6-N,18-N-diphenyl-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475625

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid (CID 172797690) is 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid is Cc1nc(C(=O)O)cc2c3cc(N(c4ccccc4)c4ccccc4)ccc3n(C)c12.
What is the InChIKey of 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is QKWYMDSYNLYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-17-25-22(16-23(27-17)26(30)31)21-15-20(13-14-24(21)28(25)2)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,30,31).
What are the key properties of 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid?
1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 172797690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).