2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate

C22H26ClN3O3 — CID 89024374

IUPAC2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)OCCCl)c2)c(N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C22H26ClN3O3/c1-4-26-19-13-17(29-14(2)3)8-9-18(19)20(24)21(26)15-6-5-7-16(12-15)25-22(27)28-11-10-23/h5-9,12-14H,4,10-11,24H2,1-3H3,(H,25,27)
InChIKeyUMOOMVHDYRKWRF-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.48
Rot. Bonds7

About 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate

2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 89024374) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID89024374
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)OCCCl)c2)c(N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C22H26ClN3O3/c1-4-26-19-13-17(29-14(2)3)8-9-18(19)20(24)21(26)15-6-5-7-16(12-15)25-22(27)28-11-10-23/h5-9,12-14H,4,10-11,24H2,1-3H3,(H,25,27)
InChIKeyUMOOMVHDYRKWRF-UHFFFAOYSA-N
XLogP5.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
prop-2-enyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024519
3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 89024430
phenyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024512
ethyl N-[5-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)-2-methoxyphenyl]carbamate
CID 70844884
methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 70844450
ethyl N-[3-(3-amino-1-butyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805366
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
2-methylpropyl N-[4-[3-amino-1-ethyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 70844155
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
2-methoxyethyl N-[4-[3-amino-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate
CID 70844442

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate (CID 89024374) is 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate is CCn1c(-c2cccc(NC(=O)OCCCl)c2)c(N)c2ccc(OC(C)C)cc21.
What is the InChIKey of 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is UMOOMVHDYRKWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-4-26-19-13-17(29-14(2)3)8-9-18(19)20(24)21(26)15-6-5-7-16(12-15)25-22(27)28-11-10-23/h5-9,12-14H,4,10-11,24H2,1-3H3,(H,25,27).
What are the key properties of 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate?
2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 415.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 89024374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).