methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C27H27N5O4 — CID 76901936

IUPACmethyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CNC(=O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H27N5O4/c1-16-5-8-20(30-25(33)18-6-9-21(10-7-18)32(2)3)13-22(16)26(34)29-15-17-11-19-12-23(27(35)36-4)31-24(19)28-14-17/h5-14H,15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33)
InChIKeyFOJBDBSWLXTSPY-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.91
Rot. Bonds7

About methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76901936) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76901936
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Namemethyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CNC(=O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H27N5O4/c1-16-5-8-20(30-25(33)18-6-9-21(10-7-18)32(2)3)13-22(16)26(34)29-15-17-11-19-12-23(27(35)36-4)31-24(19)28-14-17/h5-14H,15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33)
InChIKeyFOJBDBSWLXTSPY-UHFFFAOYSA-N
XLogP3.91
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269601
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247
methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258756
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
4-(dimethylamino)-N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzamide
CID 110666046
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-(2-methoxyethoxy)benzamide
CID 163978628
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 144657291
methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
CID 109164647
4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76901936) is methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CNC(=O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FOJBDBSWLXTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-16-5-8-20(30-25(33)18-6-9-21(10-7-18)32(2)3)13-22(16)26(34)29-15-17-11-19-12-23(27(35)36-4)31-24(19)28-14-17/h5-14H,15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33).
What are the key properties of methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76901936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).