2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide

C54H52N10O7 — CID 158816938

IUPAC2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide
SMILESCc1ccc(C2=Nc3c(cccc3C(=O)Nc3cccc(CN4CCOCC4)n3)C2)cn1.Cc1ccc(C2=Nc3c(cccc3C(=O)O)C2)cn1.Cc1ccc(C=O)cn1.Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C25H25N5O2.C15H12N2O2.C7H8N2O2.C7H7NO/c1-17-8-9-19(15-26-17)22-14-18-4-2-6-21(24(18)28-22)25(31)29-23-7-3-5-20(27-23)16-30-10-12-32-13-11-30;1-9-5-6-11(8-16-9)13-7-10-3-2-4-12(15(18)19)14(10)17-13;8-5-3-1-2-4(6(5)9)7(10)11;1-6-2-3-7(5-9)4-8-6/h2-9,15H,10-14,16H2,1H3,(H,27,29,31);2-6,8H,7H2,1H3,(H,18,19);1-3H,8-9H2,(H,10,11);2-5H,1H3
InChIKeyIVJROGWYDMZXNJ-UHFFFAOYSA-N
MW953.07 g/mol
LogP8.06
Rot. Bonds9

About 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide

2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide (PubChem CID 158816938) has the molecular formula C54H52N10O7 and a molecular weight of 953.07 g/mol. Its IUPAC name is 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide.

Molecular Properties

Compound Name2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide
PubChem CID158816938
Molecular FormulaC54H52N10O7
Molecular Weight953.07 g/mol
Exact Mass952.40
IUPAC Name2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide
SMILESCc1ccc(C2=Nc3c(cccc3C(=O)Nc3cccc(CN4CCOCC4)n3)C2)cn1.Cc1ccc(C2=Nc3c(cccc3C(=O)O)C2)cn1.Cc1ccc(C=O)cn1.Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C25H25N5O2.C15H12N2O2.C7H8N2O2.C7H7NO/c1-17-8-9-19(15-26-17)22-14-18-4-2-6-21(24(18)28-22)25(31)29-23-7-3-5-20(27-23)16-30-10-12-32-13-11-30;1-9-5-6-11(8-16-9)13-7-10-3-2-4-12(15(18)19)14(10)17-13;8-5-3-1-2-4(6(5)9)7(10)11;1-6-2-3-7(5-9)4-8-6/h2-9,15H,10-14,16H2,1H3,(H,27,29,31);2-6,8H,7H2,1H3,(H,18,19);1-3H,8-9H2,(H,10,11);2-5H,1H3
InChIKeyIVJROGWYDMZXNJ-UHFFFAOYSA-N
XLogP8.06
TPSA261.56 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.07
LogP ≤ 58.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-Tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridin-3-yl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 78324339
2-amino-N,N-dimethyl-5-[6-methyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]benzamide;3-amino-N,N-dimethyl-6-[6-methyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]pyridine-2-carboxamide;[2-[3-amino-5-[6-methyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]-3-pyridinyl]methanol;4-[3-amino-6-[6-methyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]morpholin-3-one;4-[3-[6-ethyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]morpholin-3-one;4-[3-[5-(2-fluoroethyl)-6-methyl-7H-cyclopenta[b]pyridin-3-yl]phenyl]morpholin-3-one;methane;[4-[6-[6-methyl-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]morpholin-3-yl]methanol
CID 157139943
3-Methyl-4-(2-morpholino-5-(pyrimidin-5-yl)pyridin-4-ylamino)-2-(pyridin-2-yl)quinoline-8-carboxylic acid
CID 66632293
2-({[4-(2-quinoxalinyl)-1-piperazinyl]carbonyl}amino)benzoic acid Methyl 2-({[4-(2-quinoxalinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 69296069
N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid
CID 87513795
N-[4-[3-anilino-5-(2-morpholin-4-ylethylcarbamoyl)phenyl]-2-pyridinyl]oxolane-3-carboxamide;3-anilino-5-[2-(oxolane-3-carbonylamino)-4-pyridinyl]benzoic acid
CID 88005852
2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 131991277
4-[[3-[(5-Morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638717
2,3-diaminobenzoic acid;2-methylpyridine-4-carbaldehyde;2-(2-methyl-4-pyridinyl)-3H-indole-7-carboxylic acid;2-(2-methyl-4-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide
CID 157356998
8-[1-(3,5-Difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylic acid
CID 157568889
5-(aminomethyl)-6-methylpyridin-2-amine;6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-3-carboxamide;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157646376
N,3-dimethyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxamide;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
CID 157806564

Frequently Asked Questions

What is the IUPAC name of 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide?
The IUPAC name of 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide (CID 158816938) is 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide.
What is the SMILES notation for 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide?
The canonical SMILES for 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide is Cc1ccc(C2=Nc3c(cccc3C(=O)Nc3cccc(CN4CCOCC4)n3)C2)cn1.Cc1ccc(C2=Nc3c(cccc3C(=O)O)C2)cn1.Cc1ccc(C=O)cn1.Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide?
The InChIKey is IVJROGWYDMZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C15H12N2O2.C7H8N2O2.C7H7NO/c1-17-8-9-19(15-26-17)22-14-18-4-2-6-21(24(18)28-22)25(31)29-23-7-3-5-20(27-23)16-30-10-12-32-13-11-30;1-9-5-6-11(8-16-9)13-7-10-3-2-4-12(15(18)19)14(10)17-13;8-5-3-1-2-4(6(5)9)7(10)11;1-6-2-3-7(5-9)4-8-6/h2-9,15H,10-14,16H2,1H3,(H,27,29,31);2-6,8H,7H2,1H3,(H,18,19);1-3H,8-9H2,(H,10,11);2-5H,1H3.
What are the key properties of 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide?
2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide has a molecular weight of 953.07 g/mol, XLogP of 8.06, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminobenzoic acid;6-methylpyridine-3-carbaldehyde;2-(6-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide is sourced from PubChem (CID 158816938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).