N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide

C18H17N3O4 — CID 127051943

IUPACN-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O4/c1-25-15-5-2-12(3-6-15)8-9-19-18(22)17-11-13-10-14(21(23)24)4-7-16(13)20-17/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyKPVNEUDUQGYJEU-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide (PubChem CID 127051943) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
PubChem CID127051943
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O4/c1-25-15-5-2-12(3-6-15)8-9-19-18(22)17-11-13-10-14(21(23)24)4-7-16(13)20-17/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyKPVNEUDUQGYJEU-UHFFFAOYSA-N
XLogP3.06
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
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

5-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207269
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 22418098
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207205
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1H-indole-2-carboxamide
CID 36704078
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 4633764
N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
CID 127051118
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 162668769
2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46045471
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692315
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide (CID 127051943) is N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide is COc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide?
The InChIKey is KPVNEUDUQGYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-15-5-2-12(3-6-15)8-9-19-18(22)17-11-13-10-14(21(23)24)4-7-16(13)20-17/h2-7,10-11,20H,8-9H2,1H3,(H,19,22).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 127051943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).