ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate

C28H29N3O3 — CID 59504169

IUPACethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H29N3O3/c1-4-34-28(33)22-12-13-23-24(15-22)31(18-20-9-6-5-7-10-20)26(19(2)3)25(23)27(32)30-17-21-11-8-14-29-16-21/h5-16,19H,4,17-18H2,1-3H3,(H,30,32)
InChIKeyNEOCTJZQSZWBKF-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.31
Rot. Bonds8

About ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate

ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate (PubChem CID 59504169) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate
PubChem CID59504169
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Nameethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H29N3O3/c1-4-34-28(33)22-12-13-23-24(15-22)31(18-20-9-6-5-7-10-20)26(19(2)3)25(23)27(32)30-17-21-11-8-14-29-16-21/h5-16,19H,4,17-18H2,1-3H3,(H,30,32)
InChIKeyNEOCTJZQSZWBKF-UHFFFAOYSA-N
XLogP5.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate (CID 59504169) is ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate?
The InChIKey is NEOCTJZQSZWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-34-28(33)22-12-13-23-24(15-22)31(18-20-9-6-5-7-10-20)26(19(2)3)25(23)27(32)30-17-21-11-8-14-29-16-21/h5-16,19H,4,17-18H2,1-3H3,(H,30,32).
What are the key properties of ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate?
ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)indole-6-carboxylate is sourced from PubChem (CID 59504169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).