N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide

C21H21ClN6O — CID 67551620

IUPACN-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide
SMILESCCCCCn1c(C(=O)Nc2ccc(Cl)cc2-c2nn[nH]n2)cc2ccccc21
InChIInChI=1S/C21H21ClN6O/c1-2-3-6-11-28-18-8-5-4-7-14(18)12-19(28)21(29)23-17-10-9-15(22)13-16(17)20-24-26-27-25-20/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyBCIHRZQRIILHTP-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.92
Rot. Bonds7

About N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide

N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide (PubChem CID 67551620) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide
PubChem CID67551620
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide
SMILESCCCCCn1c(C(=O)Nc2ccc(Cl)cc2-c2nn[nH]n2)cc2ccccc21
InChIInChI=1S/C21H21ClN6O/c1-2-3-6-11-28-18-8-5-4-7-14(18)12-19(28)21(29)23-17-10-9-15(22)13-16(17)20-24-26-27-25-20/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyBCIHRZQRIILHTP-UHFFFAOYSA-N
XLogP4.92
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide?
The IUPAC name of N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide (CID 67551620) is N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide is CCCCCn1c(C(=O)Nc2ccc(Cl)cc2-c2nn[nH]n2)cc2ccccc21.
What is the InChIKey of N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide?
The InChIKey is BCIHRZQRIILHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-2-3-6-11-28-18-8-5-4-7-14(18)12-19(28)21(29)23-17-10-9-15(22)13-16(17)20-24-26-27-25-20/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide?
N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-pentylindole-2-carboxamide is sourced from PubChem (CID 67551620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).