1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide

C25H36N2O2 — CID 91011114

IUPAC1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide
SMILESCCCCn1c(C(=O)NC2C(C)(C)C3CC[C@]2(C)C3)c(C)c2cc(OC)ccc21
InChIInChI=1S/C25H36N2O2/c1-7-8-13-27-20-10-9-18(29-6)14-19(20)16(2)21(27)22(28)26-23-24(3,4)17-11-12-25(23,5)15-17/h9-10,14,17,23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17?,23?,25-/m1/s1
InChIKeyLBKVJDWOCYCJAB-KYQMRMBNSA-N
MW396.58 g/mol
LogP5.70
Rot. Bonds6

About 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide

1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide (PubChem CID 91011114) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide
PubChem CID91011114
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide
SMILESCCCCn1c(C(=O)NC2C(C)(C)C3CC[C@]2(C)C3)c(C)c2cc(OC)ccc21
InChIInChI=1S/C25H36N2O2/c1-7-8-13-27-20-10-9-18(29-6)14-19(20)16(2)21(27)22(28)26-23-24(3,4)17-11-12-25(23,5)15-17/h9-10,14,17,23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17?,23?,25-/m1/s1
InChIKeyLBKVJDWOCYCJAB-KYQMRMBNSA-N
XLogP5.70
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide?
The IUPAC name of 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide (CID 91011114) is 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide.
What is the SMILES notation for 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide?
The canonical SMILES for 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide is CCCCn1c(C(=O)NC2C(C)(C)C3CC[C@]2(C)C3)c(C)c2cc(OC)ccc21.
What is the InChIKey of 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide?
The InChIKey is LBKVJDWOCYCJAB-KYQMRMBNSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-7-8-13-27-20-10-9-18(29-6)14-19(20)16(2)21(27)22(28)26-23-24(3,4)17-11-12-25(23,5)15-17/h9-10,14,17,23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17?,23?,25-/m1/s1.
What are the key properties of 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide?
1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide is sourced from PubChem (CID 91011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).