[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol

C41H48N4O — CID 15230205

IUPAC[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol
SMILESCCN1CCC2c3cc(C(O)c4c(CCN(Cc5ccccc5)Cc5ccccc5)c5ccccc5n4C)ccc3N(CC)C2C1
InChIInChI=1S/C41H48N4O/c1-4-43-24-22-34-36-26-32(20-21-38(36)45(5-2)39(34)29-43)41(46)40-35(33-18-12-13-19-37(33)42(40)3)23-25-44(27-30-14-8-6-9-15-30)28-31-16-10-7-11-17-31/h6-21,26,34,39,41,46H,4-5,22-25,27-29H2,1-3H3
InChIKeyZUMWUZXVMVGHCX-UHFFFAOYSA-N
MW612.86 g/mol
LogP7.52
Rot. Bonds11

About [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol

[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol (PubChem CID 15230205) has the molecular formula C41H48N4O and a molecular weight of 612.86 g/mol. Its IUPAC name is [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol.

Molecular Properties

Compound Name[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol
PubChem CID15230205
Molecular FormulaC41H48N4O
Molecular Weight612.86 g/mol
Exact Mass612.38
IUPAC Name[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol
SMILESCCN1CCC2c3cc(C(O)c4c(CCN(Cc5ccccc5)Cc5ccccc5)c5ccccc5n4C)ccc3N(CC)C2C1
InChIInChI=1S/C41H48N4O/c1-4-43-24-22-34-36-26-32(20-21-38(36)45(5-2)39(34)29-43)41(46)40-35(33-18-12-13-19-37(33)42(40)3)23-25-44(27-30-14-8-6-9-15-30)28-31-16-10-7-11-17-31/h6-21,26,34,39,41,46H,4-5,22-25,27-29H2,1-3H3
InChIKeyZUMWUZXVMVGHCX-UHFFFAOYSA-N
XLogP7.52
TPSA34.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol?
The IUPAC name of [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol (CID 15230205) is [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol.
What is the SMILES notation for [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol?
The canonical SMILES for [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol is CCN1CCC2c3cc(C(O)c4c(CCN(Cc5ccccc5)Cc5ccccc5)c5ccccc5n4C)ccc3N(CC)C2C1.
What is the InChIKey of [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol?
The InChIKey is ZUMWUZXVMVGHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O/c1-4-43-24-22-34-36-26-32(20-21-38(36)45(5-2)39(34)29-43)41(46)40-35(33-18-12-13-19-37(33)42(40)3)23-25-44(27-30-14-8-6-9-15-30)28-31-16-10-7-11-17-31/h6-21,26,34,39,41,46H,4-5,22-25,27-29H2,1-3H3.
What are the key properties of [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol?
[3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol has a molecular weight of 612.86 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dibenzylamino)ethyl]-1-methylindol-2-yl]-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanol is sourced from PubChem (CID 15230205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).