ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate

C32H27N3O5 — CID 66989065

IUPACethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1
InChIInChI=1S/C32H27N3O5/c1-2-39-32(38)29-18-26-16-24(12-13-27(26)35-29)25-14-15-33-28(17-25)30(36)34-19-21-8-10-23(11-9-21)31(37)40-20-22-6-4-3-5-7-22/h3-18,35H,2,19-20H2,1H3,(H,34,36)
InChIKeyJROBGTKVZUXNMF-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.69
Rot. Bonds9

About ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate

ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 66989065) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
PubChem CID66989065
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Nameethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1
InChIInChI=1S/C32H27N3O5/c1-2-39-32(38)29-18-26-16-24(12-13-27(26)35-29)25-14-15-33-28(17-25)30(36)34-19-21-8-10-23(11-9-21)31(37)40-20-22-6-4-3-5-7-22/h3-18,35H,2,19-20H2,1H3,(H,34,36)
InChIKeyJROBGTKVZUXNMF-UHFFFAOYSA-N
XLogP5.69
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylic acid
CID 45377841
methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
N-methoxy-N-methyl-5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxamide
CID 45377996
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
ethyl 5-[4-[methoxy-[(4-methoxyphenyl)methyl]carbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate
CID 87226880
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
5-ethyl-N-[(3-hydroxy-5-phenylmethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 142237610
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
methyl 5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1H-indole-2-carboxylate
CID 171788735

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate (CID 66989065) is ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is JROBGTKVZUXNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-2-39-32(38)29-18-26-16-24(12-13-27(26)35-29)25-14-15-33-28(17-25)30(36)34-19-21-8-10-23(11-9-21)31(37)40-20-22-6-4-3-5-7-22/h3-18,35H,2,19-20H2,1H3,(H,34,36).
What are the key properties of ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 66989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).