ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate

C27H24ClNO2 — CID 177479898

IUPACethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)ccc2C(C)/C=C/c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H24ClNO2/c1-3-31-27(30)25-22-11-7-8-12-24(22)29-26(25)23-17-20(28)15-16-21(23)18(2)13-14-19-9-5-4-6-10-19/h4-18,29H,3H2,1-2H3/b14-13+
InChIKeyMREWEYUIOVUICV-BUHFOSPRSA-N
MW429.95 g/mol
LogP7.48
Rot. Bonds6

About ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate

ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate (PubChem CID 177479898) has the molecular formula C27H24ClNO2 and a molecular weight of 429.95 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate
PubChem CID177479898
Molecular FormulaC27H24ClNO2
Molecular Weight429.95 g/mol
Exact Mass429.15
IUPAC Nameethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)ccc2C(C)/C=C/c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H24ClNO2/c1-3-31-27(30)25-22-11-7-8-12-24(22)29-26(25)23-17-20(28)15-16-21(23)18(2)13-14-19-9-5-4-6-10-19/h4-18,29H,3H2,1-2H3/b14-13+
InChIKeyMREWEYUIOVUICV-BUHFOSPRSA-N
XLogP7.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(E)-2-phenylethenyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
CID 46867743
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 7-chloro-2-oxo-4-[[(1R)-1-phenylethyl]amino]-1H-quinoline-3-carboxylate
CID 92888655
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 2-(2-chlorophenyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 22480990
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
CID 23726084
ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
CID 46702478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate (CID 177479898) is ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate is CCOC(=O)c1c(-c2cc(Cl)ccc2C(C)/C=C/c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate?
The InChIKey is MREWEYUIOVUICV-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H24ClNO2/c1-3-31-27(30)25-22-11-7-8-12-24(22)29-26(25)23-17-20(28)15-16-21(23)18(2)13-14-19-9-5-4-6-10-19/h4-18,29H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate?
ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[(E)-4-phenylbut-3-en-2-yl]phenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 177479898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).