1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea

C13H15ClN4O2 — CID 24847497

IUPAC1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea
SMILESO=NNC(=O)N(CCCl)CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15ClN4O2/c14-6-8-18(13(19)16-17-20)7-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,16,19,20)
InChIKeyCRQNLTDBHRMTJK-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.64
Rot. Bonds6

About 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea

1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea (PubChem CID 24847497) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea
PubChem CID24847497
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea
SMILESO=NNC(=O)N(CCCl)CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15ClN4O2/c14-6-8-18(13(19)16-17-20)7-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,16,19,20)
InChIKeyCRQNLTDBHRMTJK-UHFFFAOYSA-N
XLogP2.64
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
N-but-3-enyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 11448238
N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-(methoxyamino)acetamide
CID 145368155
N-[2-(1H-indol-3-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 113056159
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
N-(chloromethyl)-2-(1H-indol-3-yl)-N-methylethanamine
CID 115263517
N-[2-(1H-indol-3-yl)ethyl]acetohydrazide
CID 141443100
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
2-(1H-indol-3-yl)ethanol;nitrous acid
CID 162624024
1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-[(2-methylphenyl)methyl]propanamide
CID 113121754
3-benzyl-1-[(2-fluorophenyl)methyl]-1-[2-(1H-indol-3-yl)ethyl]urea
CID 42695619

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea (CID 24847497) is 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea is O=NNC(=O)N(CCCl)CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea?
The InChIKey is CRQNLTDBHRMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-6-8-18(13(19)16-17-20)7-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,16,19,20).
What are the key properties of 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea?
1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea has a molecular weight of 294.74 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-nitrosourea is sourced from PubChem (CID 24847497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).