6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde

C12H12ClNO — CID 105478579

IUPAC6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde
SMILESO=CC1CCN2c3ccc(Cl)cc3CC12
InChIInChI=1S/C12H12ClNO/c13-10-1-2-11-9(5-10)6-12-8(7-15)3-4-14(11)12/h1-2,5,7-8,12H,3-4,6H2
InChIKeySWPPZVSLUKGYIA-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.29
Rot. Bonds1

About 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde

6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde (PubChem CID 105478579) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde
PubChem CID105478579
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde
SMILESO=CC1CCN2c3ccc(Cl)cc3CC12
InChIInChI=1S/C12H12ClNO/c13-10-1-2-11-9(5-10)6-12-8(7-15)3-4-14(11)12/h1-2,5,7-8,12H,3-4,6H2
InChIKeySWPPZVSLUKGYIA-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6,7,8,9,9a,10-hexahydropyrido[1,2-a]indol-8-amine
CID 105480128
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
CID 105433250
(2-chloro-6,7,8,9,9a,10-hexahydropyrido[1,2-a]indol-7-yl)methanamine
CID 105498595
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
CID 82746847
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
8-chloro-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
CID 115107511
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720368
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
CID 114844359

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde?
The IUPAC name of 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde (CID 105478579) is 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde.
What is the SMILES notation for 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde?
The canonical SMILES for 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde is O=CC1CCN2c3ccc(Cl)cc3CC12.
What is the InChIKey of 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde?
The InChIKey is SWPPZVSLUKGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-10-1-2-11-9(5-10)6-12-8(7-15)3-4-14(11)12/h1-2,5,7-8,12H,3-4,6H2.
What are the key properties of 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde?
6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde has a molecular weight of 221.69 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-3-carbaldehyde is sourced from PubChem (CID 105478579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).