ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

C14H14ClNO2 — CID 18984729

IUPACethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc3c2c1CCC3
InChIInChI=1S/C14H14ClNO2/c1-2-18-14(17)13-10-5-3-4-8-6-9(15)7-11(16-13)12(8)10/h6-7,16H,2-5H2,1H3
InChIKeyNKYOGFIBBPDSHE-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.49
Rot. Bonds2

About ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (PubChem CID 18984729) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
PubChem CID18984729
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Nameethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc3c2c1CCC3
InChIInChI=1S/C14H14ClNO2/c1-2-18-14(17)13-10-5-3-4-8-6-9(15)7-11(16-13)12(8)10/h6-7,16H,2-5H2,1H3
InChIKeyNKYOGFIBBPDSHE-UHFFFAOYSA-N
XLogP3.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
ethyl 7-chloro-5-ethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19735198
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The IUPAC name of ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (CID 18984729) is ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc3c2c1CCC3.
What is the InChIKey of ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The InChIKey is NKYOGFIBBPDSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-2-18-14(17)13-10-5-3-4-8-6-9(15)7-11(16-13)12(8)10/h6-7,16H,2-5H2,1H3.
What are the key properties of ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is sourced from PubChem (CID 18984729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).