N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide

C32H27Cl2N5O3 — CID 54761488

IUPACN-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H27Cl2N5O3/c33-22-13-14-24(25(34)16-22)31(41)39-29(15-21-18-36-27-7-3-1-5-23(21)27)32(42)37-17-19-9-11-20(12-10-19)30(40)38-28-8-4-2-6-26(28)35/h1-14,16,18,29,36H,15,17,35H2,(H,37,42)(H,38,40)(H,39,41)
InChIKeyGOPDGGKATMYIPF-UHFFFAOYSA-N
MW600.51 g/mol
LogP5.97
Rot. Bonds9

About N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide

N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide (PubChem CID 54761488) has the molecular formula C32H27Cl2N5O3 and a molecular weight of 600.51 g/mol. Its IUPAC name is N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
PubChem CID54761488
Molecular FormulaC32H27Cl2N5O3
Molecular Weight600.51 g/mol
Exact Mass599.15
IUPAC NameN-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H27Cl2N5O3/c33-22-13-14-24(25(34)16-22)31(41)39-29(15-21-18-36-27-7-3-1-5-23(21)27)32(42)37-17-19-9-11-20(12-10-19)30(40)38-28-8-4-2-6-26(28)35/h1-14,16,18,29,36H,15,17,35H2,(H,37,42)(H,38,40)(H,39,41)
InChIKeyGOPDGGKATMYIPF-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 ≤ 500600.51
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide;1,3-dichlorobenzene
CID 174622450
N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
CID 54761314
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
2-chloro-N-[1-[(2,5-dimethylfuran-3-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 86951550
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide (CID 54761488) is N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is GOPDGGKATMYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N5O3/c33-22-13-14-24(25(34)16-22)31(41)39-29(15-21-18-36-27-7-3-1-5-23(21)27)32(42)37-17-19-9-11-20(12-10-19)30(40)38-28-8-4-2-6-26(28)35/h1-14,16,18,29,36H,15,17,35H2,(H,37,42)(H,38,40)(H,39,41).
What are the key properties of N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide?
N-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 600.51 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-[1-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 54761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).