ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

C18H22N2O4 — CID 90655902

IUPACethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)c3c2c1[C@@H](CNC(C)=O)CC3
InChIInChI=1S/C18H22N2O4/c1-4-24-18(22)17-15-11(9-19-10(2)21)5-6-12-14(23-3)8-7-13(20-17)16(12)15/h7-8,11,20H,4-6,9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyDUNRUGPYEDPFRL-LLVKDONJSA-N
MW330.38 g/mol
LogP2.52
Rot. Bonds5

About ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (PubChem CID 90655902) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
PubChem CID90655902
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)c3c2c1[C@@H](CNC(C)=O)CC3
InChIInChI=1S/C18H22N2O4/c1-4-24-18(22)17-15-11(9-19-10(2)21)5-6-12-14(23-3)8-7-13(20-17)16(12)15/h7-8,11,20H,4-6,9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyDUNRUGPYEDPFRL-LLVKDONJSA-N
XLogP2.52
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Ethyl 5-methoxyindole-2-carboxylate
CID 20926
YL48YW74QQ
CID 13074411
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
(1R,13S,14S)-11-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 44462914
2-methylidene-6-(2-methylpropoxy)-4,9-dihydro-3H-carbazol-1-one
CID 874744
6-Methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 3138590
6-(Benzyloxy)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
CID 563298
Ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
CID 604590
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
CID 608124
1H-Indole-2-carboxamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071647
(5-Methoxy-1H-indol-2-yl)(morpholin-4-yl)methanone
CID 206875

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The IUPAC name of ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (CID 90655902) is ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)c3c2c1[C@@H](CNC(C)=O)CC3.
What is the InChIKey of ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The InChIKey is DUNRUGPYEDPFRL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-18(22)17-15-11(9-19-10(2)21)5-6-12-14(23-3)8-7-13(20-17)16(12)15/h7-8,11,20H,4-6,9H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(acetamidomethyl)-6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is sourced from PubChem (CID 90655902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).