4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride

C9H10ClNO — CID 59893828

IUPAC4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c2c1CCCC2
InChIInChI=1S/C9H10ClNO/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h5,11H,1-4H2
InChIKeyRWPVNBKYDWZXKA-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.27
Rot. Bonds1

About 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride

4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride (PubChem CID 59893828) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride
PubChem CID59893828
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c2c1CCCC2
InChIInChI=1S/C9H10ClNO/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h5,11H,1-4H2
InChIKeyRWPVNBKYDWZXKA-UHFFFAOYSA-N
XLogP2.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(1H-indol-3-yl)propan-1-one
CID 4868392
3-Chloroacetylindole
CID 152961
3-Indoleglyoxylyl chloride
CID 89952
1,5,6,7-Tetrahydro-4H-indol-4-one
CID 280229
3-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 4357380
1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone
CID 4175120
1-(4-(2-chlorobenzyl)-2-methyl-1H-pyrrol-3-yl)ethanone
CID 2526759
Indol-4(5H)-one, 3-acetyl-6,7-dihydro-
CID 30925
1H-Indole-3-carbonyl chloride
CID 12380278
Tryptamine-4,5-dione
CID 130948
6,6-Dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 2752284
1-(4,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 10986295

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride?
The IUPAC name of 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride (CID 59893828) is 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride is O=C(Cl)c1c[nH]c2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride?
The InChIKey is RWPVNBKYDWZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h5,11H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride?
4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride has a molecular weight of 183.64 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-indole-3-carbonyl chloride is sourced from PubChem (CID 59893828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).