1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate

C18H16ClNO3 — CID 174389562

IUPAC1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate
SMILESCC(OC=O)c1c[nH]c2cc(OCc3ccccc3)cc(Cl)c12
InChIInChI=1S/C18H16ClNO3/c1-12(23-11-21)15-9-20-17-8-14(7-16(19)18(15)17)22-10-13-5-3-2-4-6-13/h2-9,11-12,20H,10H2,1H3
InChIKeyLEMGOVLQWTWLKC-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.63
Rot. Bonds6

About 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate

1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate (PubChem CID 174389562) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate.

Molecular Properties

Compound Name1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate
PubChem CID174389562
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate
SMILESCC(OC=O)c1c[nH]c2cc(OCc3ccccc3)cc(Cl)c12
InChIInChI=1S/C18H16ClNO3/c1-12(23-11-21)15-9-20-17-8-14(7-16(19)18(15)17)22-10-13-5-3-2-4-6-13/h2-9,11-12,20H,10H2,1H3
InChIKeyLEMGOVLQWTWLKC-UHFFFAOYSA-N
XLogP4.63
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-phenylmethoxy-1H-indol-3-yl)ethyl formate
CID 174551857
1-butan-2-yl-2-chloro-4-phenylmethoxybenzene
CID 123587275
3-chloro-2-methyl-5-phenylmethoxypyridine
CID 67611027
3-chloro-4-(4-phenylmethoxyphenyl)-5-propan-2-ylbenzaldehyde
CID 101137302
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745
1-(6-amino-1H-indol-3-yl)ethyl formate
CID 174775620
1,3-bis[[3,5-bis[(3,5-dichlorophenoxy)methyl]phenoxy]methyl]-5-phenylmethoxybenzene
CID 132525104
5-phenylmethoxy-3-(1-pyridin-4-ylethyl)-1H-indole
CID 90344559
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate?
The IUPAC name of 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate (CID 174389562) is 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate.
What is the SMILES notation for 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate?
The canonical SMILES for 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate is CC(OC=O)c1c[nH]c2cc(OCc3ccccc3)cc(Cl)c12.
What is the InChIKey of 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate?
The InChIKey is LEMGOVLQWTWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-12(23-11-21)15-9-20-17-8-14(7-16(19)18(15)17)22-10-13-5-3-2-4-6-13/h2-9,11-12,20H,10H2,1H3.
What are the key properties of 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate?
1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate has a molecular weight of 329.78 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate is sourced from PubChem (CID 174389562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).