3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole

C39H41N3 — CID 175268409

IUPAC3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole
SMILESCCCC1CCc2c3c(ccc2=C1C1=NCC2=c4ccccc4=NC2=C1)=c1ccccc1=CC3CCN1CCCCC1
InChIInChI=1S/C39H41N3/c1-2-10-26-15-16-32-33(39(26)37-24-36-34(25-40-37)30-13-6-7-14-35(30)41-36)18-17-31-29-12-5-4-11-27(29)23-28(38(31)32)19-22-42-20-8-3-9-21-42/h4-7,11-14,17-18,23-24,26,28H,2-3,8-10,15-16,19-22,25H2,1H3
InChIKeyYYOXZKWHQSNSAH-UHFFFAOYSA-N
MW551.78 g/mol
LogP5.06
Rot. Bonds6

About 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole

3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole (PubChem CID 175268409) has the molecular formula C39H41N3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole
PubChem CID175268409
Molecular FormulaC39H41N3
Molecular Weight551.78 g/mol
Exact Mass551.33
IUPAC Name3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole
SMILESCCCC1CCc2c3c(ccc2=C1C1=NCC2=c4ccccc4=NC2=C1)=c1ccccc1=CC3CCN1CCCCC1
InChIInChI=1S/C39H41N3/c1-2-10-26-15-16-32-33(39(26)37-24-36-34(25-40-37)30-13-6-7-14-35(30)41-36)18-17-31-29-12-5-4-11-27(29)23-28(38(31)32)19-22-42-20-8-3-9-21-42/h4-7,11-14,17-18,23-24,26,28H,2-3,8-10,15-16,19-22,25H2,1H3
InChIKeyYYOXZKWHQSNSAH-UHFFFAOYSA-N
XLogP5.06
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole?
The IUPAC name of 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole (CID 175268409) is 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole?
The canonical SMILES for 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole is CCCC1CCc2c3c(ccc2=C1C1=NCC2=c4ccccc4=NC2=C1)=c1ccccc1=CC3CCN1CCCCC1.
What is the InChIKey of 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole?
The InChIKey is YYOXZKWHQSNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3/c1-2-10-26-15-16-32-33(39(26)37-24-36-34(25-40-37)30-13-6-7-14-35(30)41-36)18-17-31-29-12-5-4-11-27(29)23-28(38(31)32)19-22-42-20-8-3-9-21-42/h4-7,11-14,17-18,23-24,26,28H,2-3,8-10,15-16,19-22,25H2,1H3.
What are the key properties of 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole?
3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole has a molecular weight of 551.78 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-piperidin-1-ylethyl)-2-propyl-2,3,4,5-tetrahydrochrysen-1-yl]-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 175268409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).