N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide

C27H18Cl2N4O2 — CID 70692460

IUPACN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl2N4O2/c28-22-10-9-18(15-23(22)29)27(35)31-19-7-4-8-20(16-19)33-14-12-21-24(33)11-13-30-25(21)32-26(34)17-5-2-1-3-6-17/h1-16H,(H,31,35)(H,30,32,34)
InChIKeyRDRHRIYSWMLPJS-UHFFFAOYSA-N
MW501.37 g/mol
LogP6.84
Rot. Bonds5

About N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide

N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide (PubChem CID 70692460) has the molecular formula C27H18Cl2N4O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide
PubChem CID70692460
Molecular FormulaC27H18Cl2N4O2
Molecular Weight501.37 g/mol
Exact Mass500.08
IUPAC NameN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl2N4O2/c28-22-10-9-18(15-23(22)29)27(35)31-19-7-4-8-20(16-19)33-14-12-21-24(33)11-13-30-25(21)32-26(34)17-5-2-1-3-6-17/h1-16H,(H,31,35)(H,30,32,34)
InChIKeyRDRHRIYSWMLPJS-UHFFFAOYSA-N
XLogP6.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9738640, Example 1
CID 90479835
N-[1-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
CID 53361479
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 53361480
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 53361481
6-[[2-[1-[(4-Chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 10181259
(3,4-Dichlorophenyl)-[4-[[(6-pyrrol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10575228
(3,4-Dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10694580
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-chlorobenzamide
CID 15949522
3,4-dichloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)benzamide
CID 46883710
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 56931001
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 70694505
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 78357763

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide (CID 70692460) is N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide is O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide?
The InChIKey is RDRHRIYSWMLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O2/c28-22-10-9-18(15-23(22)29)27(35)31-19-7-4-8-20(16-19)33-14-12-21-24(33)11-13-30-25(21)32-26(34)17-5-2-1-3-6-17/h1-16H,(H,31,35)(H,30,32,34).
What are the key properties of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide?
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide has a molecular weight of 501.37 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 70692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).