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

C33H44N4O2 — CID 19789774

IUPACethyl 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
SMILESCCOC(=O)N1CCCCC(c2ccc3c(c2)C2CCN(CC)CC2N3CC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C33H44N4O2/c1-4-35-19-16-26-28-21-23(14-15-30(28)37(5-2)31(26)22-35)24-11-9-10-18-36(33(38)39-6-3)20-17-27-25-12-7-8-13-29(25)34-32(24)27/h7-8,12-15,21,24,26,31,34H,4-6,9-11,16-20,22H2,1-3H3
InChIKeyWHJWGRVYMGBAID-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.50
Rot. Bonds4

About 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

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 (PubChem CID 19789774) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19789774
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCCCC(c2ccc3c(c2)C2CCN(CC)CC2N3CC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C33H44N4O2/c1-4-35-19-16-26-28-21-23(14-15-30(28)37(5-2)31(26)22-35)24-11-9-10-18-36(33(38)39-6-3)20-17-27-25-12-7-8-13-29(25)34-32(24)27/h7-8,12-15,21,24,26,31,34H,4-6,9-11,16-20,22H2,1-3H3
InChIKeyWHJWGRVYMGBAID-UHFFFAOYSA-N
XLogP6.50
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
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 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
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
5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 100954743
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCCCC(c2ccc3c(c2)C2CCN(CC)CC2N3CC)c2[nH]c3ccccc3c2CC1.
What is the InChIKey of 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?
The InChIKey is WHJWGRVYMGBAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-4-35-19-16-26-28-21-23(14-15-30(28)37(5-2)31(26)22-35)24-11-9-10-18-36(33(38)39-6-3)20-17-27-25-12-7-8-13-29(25)34-32(24)27/h7-8,12-15,21,24,26,31,34H,4-6,9-11,16-20,22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 528.74 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19789774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).