N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

C18H19ClFN5O — CID 126825152

IUPACN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
SMILESCn1nnc2c1CC(C(=O)NCCc1c[nH]c3cc(F)c(Cl)cc13)CC2
InChIInChI=1S/C18H19ClFN5O/c1-25-17-6-10(2-3-15(17)23-24-25)18(26)21-5-4-11-9-22-16-8-14(20)13(19)7-12(11)16/h7-10,22H,2-6H2,1H3,(H,21,26)
InChIKeyWAVBWMYZRYFLCJ-UHFFFAOYSA-N
MW375.84 g/mol
LogP2.55
Rot. Bonds4

About N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide (PubChem CID 126825152) has the molecular formula C18H19ClFN5O and a molecular weight of 375.84 g/mol. Its IUPAC name is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
PubChem CID126825152
Molecular FormulaC18H19ClFN5O
Molecular Weight375.84 g/mol
Exact Mass375.13
IUPAC NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
SMILESCn1nnc2c1CC(C(=O)NCCc1c[nH]c3cc(F)c(Cl)cc13)CC2
InChIInChI=1S/C18H19ClFN5O/c1-25-17-6-10(2-3-15(17)23-24-25)18(26)21-5-4-11-9-22-16-8-14(20)13(19)7-12(11)16/h7-10,22H,2-6H2,1H3,(H,21,26)
InChIKeyWAVBWMYZRYFLCJ-UHFFFAOYSA-N
XLogP2.55
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3,3-bis(1H-indol-3-yl)-1H-indol-2-one
CID 2948971
3-[3-(2-aminoethyl)-1H-indol-1-yl]-4-(5-chloro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 44453397
5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
CID 134821715
N-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2477787
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 156816069
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
CID 134821716
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
CID 134821717
3-(5-chloro-1H-indol-3-yl)-4-[3-[2-(methylamino)ethyl]indol-1-yl]pyrrole-2,5-dione
CID 44453395
1-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 72197302
1-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 72197477
1-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 72197665
Ac-D-Trp(5-Cl)-Phe-Gly-NH2
CID 118709354

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide (CID 126825152) is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide is Cn1nnc2c1CC(C(=O)NCCc1c[nH]c3cc(F)c(Cl)cc13)CC2.
What is the InChIKey of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
The InChIKey is WAVBWMYZRYFLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O/c1-25-17-6-10(2-3-15(17)23-24-25)18(26)21-5-4-11-9-22-16-8-14(20)13(19)7-12(11)16/h7-10,22H,2-6H2,1H3,(H,21,26).
What are the key properties of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide?
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide has a molecular weight of 375.84 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide is sourced from PubChem (CID 126825152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).