3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide

C25H22Cl2N4O2 — CID 112818253

IUPAC3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NCC(c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H22Cl2N4O2/c26-17-8-9-18(22(27)11-17)20(21-13-29-23-7-2-1-6-19(21)23)14-31-25(33)30-12-15-4-3-5-16(10-15)24(28)32/h1-11,13,20,29H,12,14H2,(H2,28,32)(H2,30,31,33)
InChIKeyYOGFFKVZYHFODI-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.20
Rot. Bonds7

About 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide

3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide (PubChem CID 112818253) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide
PubChem CID112818253
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NCC(c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H22Cl2N4O2/c26-17-8-9-18(22(27)11-17)20(21-13-29-23-7-2-1-6-19(21)23)14-31-25(33)30-12-15-4-3-5-16(10-15)24(28)32/h1-11,13,20,29H,12,14H2,(H2,28,32)(H2,30,31,33)
InChIKeyYOGFFKVZYHFODI-UHFFFAOYSA-N
XLogP5.20
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methoxypropanamide
CID 112844805
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 112831796
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-ethoxypropanamide
CID 112823599
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 112793694
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 112793678
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 112844509
N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2489801
3-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130101
(1R)-2-[[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-1-phenylethanol
CID 2115092
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4878622
N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2455601
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 112812774

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide?
The IUPAC name of 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide (CID 112818253) is 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide?
The canonical SMILES for 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)NCC(c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide?
The InChIKey is YOGFFKVZYHFODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c26-17-8-9-18(22(27)11-17)20(21-13-29-23-7-2-1-6-19(21)23)14-31-25(33)30-12-15-4-3-5-16(10-15)24(28)32/h1-11,13,20,29H,12,14H2,(H2,28,32)(H2,30,31,33).
What are the key properties of 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide?
3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide has a molecular weight of 481.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide is sourced from PubChem (CID 112818253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).