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

C37H46N4O2 — CID 67697045

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]butan-2-yl]carbamate
SMILESCCC(Cc1c(C(C)c2ccc3c(c2)C2CCN(CC)CC2N3CC)[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H46N4O2/c1-5-28(38-37(42)43-24-26-13-9-8-10-14-26)22-32-29-15-11-12-16-33(29)39-36(32)25(4)27-17-18-34-31(21-27)30-19-20-40(6-2)23-35(30)41(34)7-3/h8-18,21,25,28,30,35,39H,5-7,19-20,22-24H2,1-4H3,(H,38,42)
InChIKeyGNFLRULJYKZLOT-UHFFFAOYSA-N
MW578.80 g/mol
LogP7.58
Rot. Bonds10

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]butan-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]butan-2-yl]carbamate (PubChem CID 67697045) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 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]butan-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]butan-2-yl]carbamate
PubChem CID67697045
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
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]butan-2-yl]carbamate
SMILESCCC(Cc1c(C(C)c2ccc3c(c2)C2CCN(CC)CC2N3CC)[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H46N4O2/c1-5-28(38-37(42)43-24-26-13-9-8-10-14-26)22-32-29-15-11-12-16-33(29)39-36(32)25(4)27-17-18-34-31(21-27)30-19-20-40(6-2)23-35(30)41(34)7-3/h8-18,21,25,28,30,35,39H,5-7,19-20,22-24H2,1-4H3,(H,38,42)
InChIKeyGNFLRULJYKZLOT-UHFFFAOYSA-N
XLogP7.58
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.58
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]butan-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]-3-phenylpropan-2-yl]carbamate
CID 67696549
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
(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
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
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
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

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]butan-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]butan-2-yl]carbamate (CID 67697045) 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]butan-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]butan-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]butan-2-yl]carbamate is CCC(Cc1c(C(C)c2ccc3c(c2)C2CCN(CC)CC2N3CC)[nH]c2ccccc12)NC(=O)OCc1ccccc1.
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]butan-2-yl]carbamate?
The InChIKey is GNFLRULJYKZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-5-28(38-37(42)43-24-26-13-9-8-10-14-26)22-32-29-15-11-12-16-33(29)39-36(32)25(4)27-17-18-34-31(21-27)30-19-20-40(6-2)23-35(30)41(34)7-3/h8-18,21,25,28,30,35,39H,5-7,19-20,22-24H2,1-4H3,(H,38,42).
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]butan-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]butan-2-yl]carbamate has a molecular weight of 578.80 g/mol, XLogP of 7.58, 10 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]butan-2-yl]carbamate is sourced from PubChem (CID 67697045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).