N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

C25H21ClN4O4 — CID 55351916

IUPACN-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O4/c26-22-10-3-1-8-18(22)20(21-13-27-23-11-4-2-9-19(21)23)14-28-24(31)15-29-25(32)16-6-5-7-17(12-16)30(33)34/h1-13,20,27H,14-15H2,(H,28,31)(H,29,32)
InChIKeyMPSQQJRWCURCSG-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.41
Rot. Bonds8

About N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55351916) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID55351916
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC NameN-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O4/c26-22-10-3-1-8-18(22)20(21-13-27-23-11-4-2-9-19(21)23)14-28-24(31)15-29-25(32)16-6-5-7-17(12-16)30(33)34/h1-13,20,27H,14-15H2,(H,28,31)(H,29,32)
InChIKeyMPSQQJRWCURCSG-UHFFFAOYSA-N
XLogP4.41
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24629049
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46521821
N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 35126814
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]naphthalene-1-carboxamide
CID 154810722
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 35680929
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35126826
trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
CID 98681469
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide
CID 2156357
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 24634626
3-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130101
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 17462097

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 55351916) is N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is MPSQQJRWCURCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-22-10-3-1-8-18(22)20(21-13-27-23-11-4-2-9-19(21)23)14-28-24(31)15-29-25(32)16-6-5-7-17(12-16)30(33)34/h1-13,20,27H,14-15H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 476.92 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55351916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).