1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid

C30H33N5O3 — CID 149012804

IUPAC1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc(-n3c(C(=O)O)cc4ccccc43)ccc2N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C30H33N5O3/c1-20-8-10-22(11-9-20)31-30(38)32-25-19-24(12-13-27(25)34(3)23-14-16-33(2)17-15-23)35-26-7-5-4-6-21(26)18-28(35)29(36)37/h4-13,18-19,23H,14-17H2,1-3H3,(H,36,37)(H2,31,32,38)
InChIKeyQBWDFOCYSMITMD-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.81
Rot. Bonds6

About 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid

1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid (PubChem CID 149012804) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
PubChem CID149012804
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc(-n3c(C(=O)O)cc4ccccc43)ccc2N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C30H33N5O3/c1-20-8-10-22(11-9-20)31-30(38)32-25-19-24(12-13-27(25)34(3)23-14-16-33(2)17-15-23)35-26-7-5-4-6-21(26)18-28(35)29(36)37/h4-13,18-19,23H,14-17H2,1-3H3,(H,36,37)(H2,31,32,38)
InChIKeyQBWDFOCYSMITMD-UHFFFAOYSA-N
XLogP5.81
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid with MolForge

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Related Compounds

1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid
CID 147780421
5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121469140
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
5-methyl-2-[methyl-(1-methylpiperidin-4-yl)amino]phenol
CID 169123079
1-(3-carboxy-1H-inden-5-yl)indole-2-carboxylic acid
CID 134416470
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
N-[4-[3-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]phenyl]acetamide
CID 110561327
N-[4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563448
N,1-bis(4-aminophenyl)indole-2-carboxamide
CID 159247569
N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57184489

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid (CID 149012804) is 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid is Cc1ccc(NC(=O)Nc2cc(-n3c(C(=O)O)cc4ccccc43)ccc2N(C)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The InChIKey is QBWDFOCYSMITMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-20-8-10-22(11-9-20)31-30(38)32-25-19-24(12-13-27(25)34(3)23-14-16-33(2)17-15-23)35-26-7-5-4-6-21(26)18-28(35)29(36)37/h4-13,18-19,23H,14-17H2,1-3H3,(H,36,37)(H2,31,32,38).
What are the key properties of 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid has a molecular weight of 511.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 149012804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).