N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide

C17H18ClFN6O — CID 126825131

IUPACN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
SMILESO=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)C1CCc2nnnn2CC1
InChIInChI=1S/C17H18ClFN6O/c18-13-7-12-11(9-21-15(12)8-14(13)19)3-5-20-17(26)10-1-2-16-22-23-24-25(16)6-4-10/h7-10,21H,1-6H2,(H,20,26)
InChIKeyBSDNUCCSPCINLO-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.26
Rot. Bonds4

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

N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide (PubChem CID 126825131) has the molecular formula C17H18ClFN6O and a molecular weight of 376.82 g/mol. Its IUPAC name is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
PubChem CID126825131
Molecular FormulaC17H18ClFN6O
Molecular Weight376.82 g/mol
Exact Mass376.12
IUPAC NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
SMILESO=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)C1CCc2nnnn2CC1
InChIInChI=1S/C17H18ClFN6O/c18-13-7-12-11(9-21-15(12)8-14(13)19)3-5-20-17(26)10-1-2-16-22-23-24-25(16)6-4-10/h7-10,21H,1-6H2,(H,20,26)
InChIKeyBSDNUCCSPCINLO-UHFFFAOYSA-N
XLogP2.26
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 70734069
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 70739300
3-(1H-Indol-3-YL)-N-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}propanamide
CID 91910722
3-(1H-indol-3-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
CID 91922624
(7S)-N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
CID 164636567
N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 145012756
(2S)-2-[5-[(S)-(4-chlorophenyl)-(propan-2-ylamino)methyl]tetrazol-1-yl]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 168351799
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 4898732
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4971831
N~1~-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(1H-1,2,3,4-tetraazol-1-yl)benzamide
CID 29136137
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide
CID 37181850
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-fluoro-2-(1H-tetrazol-1-yl)benzamide
CID 42569664

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide (CID 126825131) is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The canonical SMILES for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide is O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)C1CCc2nnnn2CC1.
What is the InChIKey of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The InChIKey is BSDNUCCSPCINLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O/c18-13-7-12-11(9-21-15(12)8-14(13)19)3-5-20-17(26)10-1-2-16-22-23-24-25(16)6-4-10/h7-10,21H,1-6H2,(H,20,26).
What are the key properties of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide has a molecular weight of 376.82 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide is sourced from PubChem (CID 126825131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).