2-chloro-3H-benzo[e]indole-1-carbaldehyde

C13H8ClNO — CID 4210313

IUPAC2-chloro-3H-benzo[e]indole-1-carbaldehyde
SMILESO=Cc1c(Cl)[nH]c2ccc3ccccc3c12
InChIInChI=1S/C13H8ClNO/c14-13-10(7-16)12-9-4-2-1-3-8(9)5-6-11(12)15-13/h1-7,15H
InChIKeyKEKKUWPXNWZKHZ-UHFFFAOYSA-N
MW229.67 g/mol
LogP3.79
Rot. Bonds1

About 2-chloro-3H-benzo[e]indole-1-carbaldehyde

2-chloro-3H-benzo[e]indole-1-carbaldehyde (PubChem CID 4210313) has the molecular formula C13H8ClNO and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-chloro-3H-benzo[e]indole-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3H-benzo[e]indole-1-carbaldehyde
PubChem CID4210313
Molecular FormulaC13H8ClNO
Molecular Weight229.67 g/mol
Exact Mass229.03
IUPAC Name2-chloro-3H-benzo[e]indole-1-carbaldehyde
SMILESO=Cc1c(Cl)[nH]c2ccc3ccccc3c12
InChIInChI=1S/C13H8ClNO/c14-13-10(7-16)12-9-4-2-1-3-8(9)5-6-11(12)15-13/h1-7,15H
InChIKeyKEKKUWPXNWZKHZ-UHFFFAOYSA-N
XLogP3.79
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-1H-indole-3-carbaldehyde
CID 75365474
phenanthrene-1,2,3,4-tetracarbaldehyde
CID 87124454
8-chloro-7H-benzo[c]carbazole
CID 146616838
2-chloronaphthalene-1-carbaldehyde
CID 19065818
3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone
CID 101126240
(2-chloro-1H-indol-3-yl) formate
CID 88648935
2,4-dihydroxyphenanthrene-3-carbaldehyde
CID 102282696
ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
2-methylnaphthalene-1-carbaldehyde;sulfane
CID 157328712
2-chloro-7-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 3715017
2-chloro-5-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 82383642
1,2-diethyl-3H-benzo[e]indole
CID 175675424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3H-benzo[e]indole-1-carbaldehyde?
The IUPAC name of 2-chloro-3H-benzo[e]indole-1-carbaldehyde (CID 4210313) is 2-chloro-3H-benzo[e]indole-1-carbaldehyde.
What is the SMILES notation for 2-chloro-3H-benzo[e]indole-1-carbaldehyde?
The canonical SMILES for 2-chloro-3H-benzo[e]indole-1-carbaldehyde is O=Cc1c(Cl)[nH]c2ccc3ccccc3c12.
What is the InChIKey of 2-chloro-3H-benzo[e]indole-1-carbaldehyde?
The InChIKey is KEKKUWPXNWZKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-13-10(7-16)12-9-4-2-1-3-8(9)5-6-11(12)15-13/h1-7,15H.
What are the key properties of 2-chloro-3H-benzo[e]indole-1-carbaldehyde?
2-chloro-3H-benzo[e]indole-1-carbaldehyde has a molecular weight of 229.67 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3H-benzo[e]indole-1-carbaldehyde is sourced from PubChem (CID 4210313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).