N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide

C27H33N3O — CID 158461798

IUPACN-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCCN(CC1CC2CCC(C1)N2Cc1ccc(C)cc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H33N3O/c1-3-29(27(31)26-16-22-6-4-5-7-25(22)28-26)17-21-14-23-12-13-24(15-21)30(23)18-20-10-8-19(2)9-11-20/h4-11,16,21,23-24,28H,3,12-15,17-18H2,1-2H3
InChIKeyRWQFMBGGGJPNAM-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.38
Rot. Bonds6

About N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide

N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 158461798) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide
PubChem CID158461798
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC NameN-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCCN(CC1CC2CCC(C1)N2Cc1ccc(C)cc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H33N3O/c1-3-29(27(31)26-16-22-6-4-5-7-25(22)28-26)17-21-14-23-12-13-24(15-21)30(23)18-20-10-8-19(2)9-11-20/h4-11,16,21,23-24,28H,3,12-15,17-18H2,1-2H3
InChIKeyRWQFMBGGGJPNAM-UHFFFAOYSA-N
XLogP5.38
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide (CID 158461798) is N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide is CCN(CC1CC2CCC(C1)N2Cc1ccc(C)cc1)C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide?
The InChIKey is RWQFMBGGGJPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-3-29(27(31)26-16-22-6-4-5-7-25(22)28-26)17-21-14-23-12-13-24(15-21)30(23)18-20-10-8-19(2)9-11-20/h4-11,16,21,23-24,28H,3,12-15,17-18H2,1-2H3.
What are the key properties of N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide?
N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 158461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).