ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate

C29H26N2O2 — CID 166445485

IUPACethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(c2ccccc2)c2c(-c3ccccc3)n(C)c3ccccc23)[nH]1
InChIInChI=1S/C29H26N2O2/c1-3-33-29(32)24-19-18-23(30-24)26(20-12-6-4-7-13-20)27-22-16-10-11-17-25(22)31(2)28(27)21-14-8-5-9-15-21/h4-19,26,30H,3H2,1-2H3
InChIKeyYDRLIVRMHNCHJV-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.53
Rot. Bonds6

About ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate

ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate (PubChem CID 166445485) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate
PubChem CID166445485
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Nameethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(c2ccccc2)c2c(-c3ccccc3)n(C)c3ccccc23)[nH]1
InChIInChI=1S/C29H26N2O2/c1-3-33-29(32)24-19-18-23(30-24)26(20-12-6-4-7-13-20)27-22-16-10-11-17-25(22)31(2)28(27)21-14-8-5-9-15-21/h4-19,26,30H,3H2,1-2H3
InChIKeyYDRLIVRMHNCHJV-UHFFFAOYSA-N
XLogP6.53
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
Methyl Carbazole-3-Carboxylate
CID 504069
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Ethyl indole-2-carboxylate
CID 73125
Indocate
CID 65776
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(1-methyl-1H-indol-2-yl)formamido]pentanamide
CID 11962098

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate (CID 166445485) is ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(c2ccccc2)c2c(-c3ccccc3)n(C)c3ccccc23)[nH]1.
What is the InChIKey of ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate?
The InChIKey is YDRLIVRMHNCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-33-29(32)24-19-18-23(30-24)26(20-12-6-4-7-13-20)27-22-16-10-11-17-25(22)31(2)28(27)21-14-8-5-9-15-21/h4-19,26,30H,3H2,1-2H3.
What are the key properties of ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate?
ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-methyl-2-phenylindol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166445485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).