(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate

C42H48N4O2 — CID 23191089

IUPAC(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CCNC(=O)OCc4ccccc4Cc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C42H48N4O2/c1-4-45-24-22-35-37-26-31(19-20-39(37)46(5-2)40(35)27-45)29(3)41-36(34-17-11-12-18-38(34)44-41)21-23-43-42(47)48-28-33-16-10-9-15-32(33)25-30-13-7-6-8-14-30/h6-20,26,29,35,40,44H,4-5,21-25,27-28H2,1-3H3,(H,43,47)
InChIKeySGYXEZWIKHCVQH-UHFFFAOYSA-N
MW640.87 g/mol
LogP8.40
Rot. Bonds11

About (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate

(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate (PubChem CID 23191089) has the molecular formula C42H48N4O2 and a molecular weight of 640.87 g/mol. Its IUPAC name is (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Name(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate
PubChem CID23191089
Molecular FormulaC42H48N4O2
Molecular Weight640.87 g/mol
Exact Mass640.38
IUPAC Name(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CCNC(=O)OCc4ccccc4Cc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C42H48N4O2/c1-4-45-24-22-35-37-26-31(19-20-39(37)46(5-2)40(35)27-45)29(3)41-36(34-17-11-12-18-38(34)44-41)21-23-43-42(47)48-28-33-16-10-9-15-32(33)25-30-13-7-6-8-14-30/h6-20,26,29,35,40,44H,4-5,21-25,27-28H2,1-3H3,(H,43,47)
InChIKeySGYXEZWIKHCVQH-UHFFFAOYSA-N
XLogP8.40
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate (CID 23191089) is (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate is CCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CCNC(=O)OCc4ccccc4Cc4ccccc4)ccc3N(CC)C2C1.
What is the InChIKey of (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is SGYXEZWIKHCVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O2/c1-4-45-24-22-35-37-26-31(19-20-39(37)46(5-2)40(35)27-45)29(3)41-36(34-17-11-12-18-38(34)44-41)21-23-43-42(47)48-28-33-16-10-9-15-32(33)25-30-13-7-6-8-14-30/h6-20,26,29,35,40,44H,4-5,21-25,27-28H2,1-3H3,(H,43,47).
What are the key properties of (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate?
(2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 640.87 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylphenyl)methyl N-[2-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 23191089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).