N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene

C32H29Cl2N5O3 — CID 174622450

IUPACN-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene
SMILESClc1cccc(Cl)c1.Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC=O)cc1
InChIInChI=1S/C26H25N5O3.C6H4Cl2/c27-21-6-2-4-8-23(21)31-25(33)18-11-9-17(10-12-18)14-29-26(34)24(30-16-32)13-19-15-28-22-7-3-1-5-20(19)22;7-5-2-1-3-6(8)4-5/h1-12,15-16,24,28H,13-14,27H2,(H,29,34)(H,30,32)(H,31,33);1-4H
InChIKeyCYZVZDMLCFMZRF-UHFFFAOYSA-N
MW602.52 g/mol
LogP5.97
Rot. Bonds9

About N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene

N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene (PubChem CID 174622450) has the molecular formula C32H29Cl2N5O3 and a molecular weight of 602.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene
PubChem CID174622450
Molecular FormulaC32H29Cl2N5O3
Molecular Weight602.52 g/mol
Exact Mass601.16
IUPAC NameN-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene
SMILESClc1cccc(Cl)c1.Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC=O)cc1
InChIInChI=1S/C26H25N5O3.C6H4Cl2/c27-21-6-2-4-8-23(21)31-25(33)18-11-9-17(10-12-18)14-29-26(34)24(30-16-32)13-19-15-28-22-7-3-1-5-20(19)22;7-5-2-1-3-6(8)4-5/h1-12,15-16,24,28H,13-14,27H2,(H,29,34)(H,30,32)(H,31,33);1-4H
InChIKeyCYZVZDMLCFMZRF-UHFFFAOYSA-N
XLogP5.97
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
CID 54761488
N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
CID 54761314
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 146389130

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene?
The IUPAC name of N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene (CID 174622450) is N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene?
The canonical SMILES for N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene is Clc1cccc(Cl)c1.Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene?
The InChIKey is CYZVZDMLCFMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C6H4Cl2/c27-21-6-2-4-8-23(21)31-25(33)18-11-9-17(10-12-18)14-29-26(34)24(30-16-32)13-19-15-28-22-7-3-1-5-20(19)22;7-5-2-1-3-6(8)4-5/h1-12,15-16,24,28H,13-14,27H2,(H,29,34)(H,30,32)(H,31,33);1-4H.
What are the key properties of N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene?
N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene has a molecular weight of 602.52 g/mol, XLogP of 5.97, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene is sourced from PubChem (CID 174622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).