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

C37H46N4O2 — CID 57268953

IUPACbenzyl 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
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(N)(CC)C(=O)OCc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C37H46N4O2/c1-5-37(38,36(42)43-24-26-13-9-8-10-14-26)22-31-28-15-11-12-16-32(28)39-35(31)25(4)27-17-18-33-30(21-27)29-19-20-40(6-2)23-34(29)41(33)7-3/h8-18,21,25,29,34,39H,5-7,19-20,22-24,38H2,1-4H3
InChIKeyRINZWTCIPDQRQW-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.73
Rot. Bonds10

About 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

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 (PubChem CID 57268953) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID57268953
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Namebenzyl 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
SMILESCCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(N)(CC)C(=O)OCc4ccccc4)ccc3N(CC)C2C1
InChIInChI=1S/C37H46N4O2/c1-5-37(38,36(42)43-24-26-13-9-8-10-14-26)22-31-28-15-11-12-16-32(28)39-35(31)25(4)27-17-18-33-30(21-27)29-19-20-40(6-2)23-34(29)41(33)7-3/h8-18,21,25,29,34,39H,5-7,19-20,22-24,38H2,1-4H3
InChIKeyRINZWTCIPDQRQW-UHFFFAOYSA-N
XLogP6.73
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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 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
(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 7-[(4aR,9aS)-2,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl]-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
CID 22848024
benzyl 7-(6-chloro-5-ethyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
CID 19789766
benzyl 7-(1-ethyl-2,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
CID 19789764
ethyl 2-amino-2-benzylbutanoate
CID 10857051
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCC2c3cc(C(C)c4[nH]c5ccccc5c4CC(N)(CC)C(=O)OCc4ccccc4)ccc3N(CC)C2C1.
What is the InChIKey of 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?
The InChIKey is RINZWTCIPDQRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-5-37(38,36(42)43-24-26-13-9-8-10-14-26)22-31-28-15-11-12-16-32(28)39-35(31)25(4)27-17-18-33-30(21-27)29-19-20-40(6-2)23-34(29)41(33)7-3/h8-18,21,25,29,34,39H,5-7,19-20,22-24,38H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 578.80 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57268953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).