ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate

C26H29ClN2O2 — CID 67883037

IUPACethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
SMILESCCOC(=O)c1ccc(Cl)c2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c12
InChIInChI=1S/C26H29ClN2O2/c1-2-31-26(30)22-11-12-23(27)25-24(22)21(18-28-25)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3
InChIKeyZYMRYEOSVWCASS-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.11
Rot. Bonds8

About ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate

ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate (PubChem CID 67883037) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
PubChem CID67883037
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Nameethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
SMILESCCOC(=O)c1ccc(Cl)c2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c12
InChIInChI=1S/C26H29ClN2O2/c1-2-31-26(30)22-11-12-23(27)25-24(22)21(18-28-25)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3
InChIKeyZYMRYEOSVWCASS-UHFFFAOYSA-N
XLogP6.11
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate with MolForge

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Related Compounds

3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
ethyl N-(2-carbamoyl-5-chlorophenyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]carbamate
CID 19087680
2-methyl-4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole
CID 70483326
2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
CID 70364316
6-chloro-4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole
CID 70483148
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
CID 67883073
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
CID 19087699
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate?
The IUPAC name of ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate (CID 67883037) is ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate is CCOC(=O)c1ccc(Cl)c2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c12.
What is the InChIKey of ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate?
The InChIKey is ZYMRYEOSVWCASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-2-31-26(30)22-11-12-23(27)25-24(22)21(18-28-25)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3.
What are the key properties of ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate?
ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate has a molecular weight of 436.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 67883037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).