(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate

C18H17N3O4 — CID 24807702

IUPAC(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2ccccc12)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c22-18(25-12-14-5-1-4-8-17(14)21(23)24)19-10-9-13-11-20-16-7-3-2-6-15(13)16/h1-8,11,20H,9-10,12H2,(H,19,22)
InChIKeyUDHOZZRDSVQRAJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.55
Rot. Bonds6

About (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate

(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 24807702) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID24807702
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2ccccc12)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c22-18(25-12-14-5-1-4-8-17(14)21(23)24)19-10-9-13-11-20-16-7-3-2-6-15(13)16/h1-8,11,20H,9-10,12H2,(H,19,22)
InChIKeyUDHOZZRDSVQRAJ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
CID 3137667
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
(3-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 143132630
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 6733604
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 170655504

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 24807702) is (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate is O=C(NCCc1c[nH]c2ccccc12)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is UDHOZZRDSVQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-18(25-12-14-5-1-4-8-17(14)21(23)24)19-10-9-13-11-20-16-7-3-2-6-15(13)16/h1-8,11,20H,9-10,12H2,(H,19,22).
What are the key properties of (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate?
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 339.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 24807702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).