(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole

C38H52N4 — CID 44559358

IUPAC(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole
SMILESCCC1CCCN(CCc2c([C@H]3CCCc4c(CCN5CCCC(CC)C5)c5ccccc5n43)[nH]c3ccccc23)C1
InChIInChI=1S/C38H52N4/c1-3-28-12-10-22-40(26-28)24-20-32-31-15-6-8-17-35(31)42-36(32)18-9-19-37(42)38-33(30-14-5-7-16-34(30)39-38)21-25-41-23-11-13-29(4-2)27-41/h5-8,14-17,28-29,37,39H,3-4,9-13,18-27H2,1-2H3/t28?,29?,37-/m1/s1
InChIKeyRJMPZVNRFHISRQ-BFQYGJAUSA-N
MW564.86 g/mol
LogP8.38
Rot. Bonds9

About (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole

(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole (PubChem CID 44559358) has the molecular formula C38H52N4 and a molecular weight of 564.86 g/mol. Its IUPAC name is (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole.

Molecular Properties

Compound Name(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole
PubChem CID44559358
Molecular FormulaC38H52N4
Molecular Weight564.86 g/mol
Exact Mass564.42
IUPAC Name(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole
SMILESCCC1CCCN(CCc2c([C@H]3CCCc4c(CCN5CCCC(CC)C5)c5ccccc5n43)[nH]c3ccccc23)C1
InChIInChI=1S/C38H52N4/c1-3-28-12-10-22-40(26-28)24-20-32-31-15-6-8-17-35(31)42-36(32)18-9-19-37(42)38-33(30-14-5-7-16-34(30)39-38)21-25-41-23-11-13-29(4-2)27-41/h5-8,14-17,28-29,37,39H,3-4,9-13,18-27H2,1-2H3/t28?,29?,37-/m1/s1
InChIKeyRJMPZVNRFHISRQ-BFQYGJAUSA-N
XLogP8.38
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole?
The IUPAC name of (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole (CID 44559358) is (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole.
What is the SMILES notation for (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole?
The canonical SMILES for (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole is CCC1CCCN(CCc2c([C@H]3CCCc4c(CCN5CCCC(CC)C5)c5ccccc5n43)[nH]c3ccccc23)C1.
What is the InChIKey of (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole?
The InChIKey is RJMPZVNRFHISRQ-BFQYGJAUSA-N. The full InChI is InChI=1S/C38H52N4/c1-3-28-12-10-22-40(26-28)24-20-32-31-15-6-8-17-35(31)42-36(32)18-9-19-37(42)38-33(30-14-5-7-16-34(30)39-38)21-25-41-23-11-13-29(4-2)27-41/h5-8,14-17,28-29,37,39H,3-4,9-13,18-27H2,1-2H3/t28?,29?,37-/m1/s1.
What are the key properties of (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole?
(6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole has a molecular weight of 564.86 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole is sourced from PubChem (CID 44559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).