1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide

C27H31N3O3 — CID 54585027

IUPAC1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21
InChIInChI=1S/C27H31N3O3/c1-26(2,3)21-6-8-24(33-4)20(12-21)15-30-22-7-5-18(14-28)11-19(22)13-23(30)25(32)29-16-27(17-31)9-10-27/h5-8,11-13,31H,9-10,15-17H2,1-4H3,(H,29,32)
InChIKeyDYNCAYKKYHHXGH-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.37
Rot. Bonds7

About 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide

1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide (PubChem CID 54585027) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide
PubChem CID54585027
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21
InChIInChI=1S/C27H31N3O3/c1-26(2,3)21-6-8-24(33-4)20(12-21)15-30-22-7-5-18(14-28)11-19(22)13-23(30)25(32)29-16-27(17-31)9-10-27/h5-8,11-13,31H,9-10,15-17H2,1-4H3,(H,29,32)
InChIKeyDYNCAYKKYHHXGH-UHFFFAOYSA-N
XLogP4.37
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide?
The IUPAC name of 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide (CID 54585027) is 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide is COc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21.
What is the InChIKey of 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide?
The InChIKey is DYNCAYKKYHHXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-26(2,3)21-6-8-24(33-4)20(12-21)15-30-22-7-5-18(14-28)11-19(22)13-23(30)25(32)29-16-27(17-31)9-10-27/h5-8,11-13,31H,9-10,15-17H2,1-4H3,(H,29,32).
What are the key properties of 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide?
1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-methoxyphenyl)methyl]-5-cyano-N-[[1-(hydroxymethyl)cyclopropyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54585027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).