ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate

C33H28N2O5 — CID 45377995

IUPACethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cccc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1
InChIInChI=1S/C33H28N2O5/c1-2-39-33(38)30-19-28-18-26(15-16-29(28)35-30)25-9-6-10-27(17-25)31(36)34-20-22-11-13-24(14-12-22)32(37)40-21-23-7-4-3-5-8-23/h3-19,35H,2,20-21H2,1H3,(H,34,36)
InChIKeyJTHQWFFRVOBXTC-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.30
Rot. Bonds9

About ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate

ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate (PubChem CID 45377995) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
PubChem CID45377995
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Nameethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cccc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1
InChIInChI=1S/C33H28N2O5/c1-2-39-33(38)30-19-28-18-26(15-16-29(28)35-30)25-9-6-10-27(17-25)31(36)34-20-22-11-13-24(14-12-22)32(37)40-21-23-7-4-3-5-8-23/h3-19,35H,2,20-21H2,1H3,(H,34,36)
InChIKeyJTHQWFFRVOBXTC-UHFFFAOYSA-N
XLogP6.30
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate (CID 45377995) is ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cccc(C(=O)NCc4ccc(C(=O)OCc5ccccc5)cc4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The InChIKey is JTHQWFFRVOBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-2-39-33(38)30-19-28-18-26(15-16-29(28)35-30)25-9-6-10-27(17-25)31(36)34-20-22-11-13-24(14-12-22)32(37)40-21-23-7-4-3-5-8-23/h3-19,35H,2,20-21H2,1H3,(H,34,36).
What are the key properties of ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).