3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate

C21H24ClN3O3 — CID 89024430

IUPAC3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(N)c2cc(OC)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-3-25-18-9-8-16(27-2)13-17(18)19(23)20(25)14-6-4-7-15(12-14)24-21(26)28-11-5-10-22/h4,6-9,12-13H,3,5,10-11,23H2,1-2H3,(H,24,26)
InChIKeyWPFLIVDEAWOLLP-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.10
Rot. Bonds7

About 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate

3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 89024430) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
PubChem CID89024430
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(N)c2cc(OC)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-3-25-18-9-8-16(27-2)13-17(18)19(23)20(25)14-6-4-7-15(12-14)24-21(26)28-11-5-10-22/h4,6-9,12-13H,3,5,10-11,23H2,1-2H3,(H,24,26)
InChIKeyWPFLIVDEAWOLLP-UHFFFAOYSA-N
XLogP5.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

propyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 70844655
2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
CID 89024374
prop-2-enyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024519
phenyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024512
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
CID 70844657
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
2-(4-aminophenyl)-1-ethyl-5-methoxyindol-3-amine
CID 89024435
ethyl N-[3-(3-amino-1-butyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805366
2-(3-aminophenyl)-1-ethyl-5-(3-methoxyphenyl)indol-3-amine
CID 89024367
3-amino-2-[3-(diethylsulfamoylamino)phenyl]-1-ethyl-6-methoxyindole
CID 70844186

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate?
The IUPAC name of 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate (CID 89024430) is 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate is CCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(N)c2cc(OC)ccc21.
What is the InChIKey of 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate?
The InChIKey is WPFLIVDEAWOLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-25-18-9-8-16(27-2)13-17(18)19(23)20(25)14-6-4-7-15(12-14)24-21(26)28-11-5-10-22/h4,6-9,12-13H,3,5,10-11,23H2,1-2H3,(H,24,26).
What are the key properties of 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate?
3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 401.89 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 89024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).