N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C24H26N6O — CID 70706324

IUPACN-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1cc(CNC(=O)C2CCCCn3nnnc32)c2[nH]c(-c3ccccc3)c(C)c2c1
InChIInChI=1S/C24H26N6O/c1-15-12-18(14-25-24(31)19-10-6-7-11-30-23(19)27-28-29-30)22-20(13-15)16(2)21(26-22)17-8-4-3-5-9-17/h3-5,8-9,12-13,19,26H,6-7,10-11,14H2,1-2H3,(H,25,31)
InChIKeyJYMHGPRLPVTGTD-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.02
Rot. Bonds4

About N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 70706324) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID70706324
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1cc(CNC(=O)C2CCCCn3nnnc32)c2[nH]c(-c3ccccc3)c(C)c2c1
InChIInChI=1S/C24H26N6O/c1-15-12-18(14-25-24(31)19-10-6-7-11-30-23(19)27-28-29-30)22-20(13-15)16(2)21(26-22)17-8-4-3-5-9-17/h3-5,8-9,12-13,19,26H,6-7,10-11,14H2,1-2H3,(H,25,31)
InChIKeyJYMHGPRLPVTGTD-UHFFFAOYSA-N
XLogP4.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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Related Compounds

N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 56868737
N-{[2-(2-Fluorophenyl)-3-methyl-1H-indol-5-YL]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-YL)propanamide
CID 70769039
N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 70731563
US10660877, Example 159
CID 134329847
trans-N-[2-(1H-indol-3-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)cyclohexanecarboxamide
CID 49656417
3-[(4-Chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696313
3-[(4-Chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696314
3-[(4-Bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696315
3-[(1-Tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696443
3-[(1-Tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696444
3-[Cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72696445
3-[(1-Tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
CID 72698133

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 70706324) is N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is Cc1cc(CNC(=O)C2CCCCn3nnnc32)c2[nH]c(-c3ccccc3)c(C)c2c1.
What is the InChIKey of N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is JYMHGPRLPVTGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-15-12-18(14-25-24(31)19-10-6-7-11-30-23(19)27-28-29-30)22-20(13-15)16(2)21(26-22)17-8-4-3-5-9-17/h3-5,8-9,12-13,19,26H,6-7,10-11,14H2,1-2H3,(H,25,31).
What are the key properties of N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 70706324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).