1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

C22H31Cl2N5 — CID 18796499

IUPAC1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCl.Cl.c1cc2ccn(CC3CCN(CC4CCCCC4)C3)c2cc1-n1cnnc1
InChIInChI=1S/C22H29N5.2ClH/c1-2-4-18(5-3-1)13-25-10-8-19(14-25)15-26-11-9-20-6-7-21(12-22(20)26)27-16-23-24-17-27;;/h6-7,9,11-12,16-19H,1-5,8,10,13-15H2;2*1H
InChIKeyTXASBQQXBOBSBY-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.97
Rot. Bonds5

About 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (PubChem CID 18796499) has the molecular formula C22H31Cl2N5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.

Molecular Properties

Compound Name1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
PubChem CID18796499
Molecular FormulaC22H31Cl2N5
Molecular Weight436.43 g/mol
Exact Mass435.20
IUPAC Name1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCl.Cl.c1cc2ccn(CC3CCN(CC4CCCCC4)C3)c2cc1-n1cnnc1
InChIInChI=1S/C22H29N5.2ClH/c1-2-4-18(5-3-1)13-25-10-8-19(14-25)15-26-11-9-20-6-7-21(12-22(20)26)27-16-23-24-17-27;;/h6-7,9,11-12,16-19H,1-5,8,10,13-15H2;2*1H
InChIKeyTXASBQQXBOBSBY-UHFFFAOYSA-N
XLogP4.97
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (CID 18796499) is 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.
What is the SMILES notation for 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The canonical SMILES for 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is Cl.Cl.c1cc2ccn(CC3CCN(CC4CCCCC4)C3)c2cc1-n1cnnc1.
What is the InChIKey of 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The InChIKey is TXASBQQXBOBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5.2ClH/c1-2-4-18(5-3-1)13-25-10-8-19(14-25)15-26-11-9-20-6-7-21(12-22(20)26)27-16-23-24-17-27;;/h6-7,9,11-12,16-19H,1-5,8,10,13-15H2;2*1H.
What are the key properties of 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride has a molecular weight of 436.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is sourced from PubChem (CID 18796499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).