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

C42H48N4O2 — CID 67696549

IUPACbenzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(Cc4ccccc4)NC(=O)OCc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C42H48N4O2/c1-4-45-23-22-35-36-25-32(20-21-39(36)46(5-2)40(35)27-45)29(3)41-37(34-18-12-13-19-38(34)44-41)26-33(24-30-14-8-6-9-15-30)43-42(47)48-28-31-16-10-7-11-17-31/h6-21,25,29,33,35,40,44H,4-5,22-24,26-28H2,1-3H3,(H,43,47)
InChIKeyFYOVMCCQUXWISV-UHFFFAOYSA-N
MW640.87 g/mol
LogP8.42
Rot. Bonds11

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

benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate (PubChem CID 67696549) has the molecular formula C42H48N4O2 and a molecular weight of 640.87 g/mol. Its IUPAC name is benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate
PubChem CID67696549
Molecular FormulaC42H48N4O2
Molecular Weight640.87 g/mol
Exact Mass640.38
IUPAC Namebenzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(Cc4ccccc4)NC(=O)OCc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C42H48N4O2/c1-4-45-23-22-35-36-25-32(20-21-39(36)46(5-2)40(35)27-45)29(3)41-37(34-18-12-13-19-38(34)44-41)26-33(24-30-14-8-6-9-15-30)43-42(47)48-28-31-16-10-7-11-17-31/h6-21,25,29,33,35,40,44H,4-5,22-24,26-28H2,1-3H3,(H,43,47)
InChIKeyFYOVMCCQUXWISV-UHFFFAOYSA-N
XLogP8.42
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 ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]butan-2-yl]carbamate
CID 67697045
benzyl 2-amino-2-[[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]methyl]butanoate
CID 57268953
ethyl 2-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-7-carboxylate
CID 19789774
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
cyclobutyl (4S)-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 177124623
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55941483
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate (CID 67696549) is benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate is CCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(Cc4ccccc4)NC(=O)OCc4ccccc4)ccc3N(CC)C2C1.
What is the InChIKey of benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate?
The InChIKey is FYOVMCCQUXWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O2/c1-4-45-23-22-35-36-25-32(20-21-39(36)46(5-2)40(35)27-45)29(3)41-37(34-18-12-13-19-38(34)44-41)26-33(24-30-14-8-6-9-15-30)43-42(47)48-28-31-16-10-7-11-17-31/h6-21,25,29,33,35,40,44H,4-5,22-24,26-28H2,1-3H3,(H,43,47).
What are the key properties of benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate has a molecular weight of 640.87 g/mol, XLogP of 8.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[1-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethyl]-1H-indol-3-yl]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 67696549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).