ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate

C29H27N3O2 — CID 58659670

IUPACethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CC1=C(Cc2c[nH]c3ccccc23)NC2C=CC=CC12
InChIInChI=1S/C29H27N3O2/c1-2-34-29(33)28-23(21-11-5-8-14-26(21)32-28)16-22-20-10-4-7-13-25(20)31-27(22)15-18-17-30-24-12-6-3-9-19(18)24/h3-14,17,20,25,30-32H,2,15-16H2,1H3
InChIKeyCDIUAXYMVMKXMB-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.58
Rot. Bonds6

About ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate

ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate (PubChem CID 58659670) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
PubChem CID58659670
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Nameethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CC1=C(Cc2c[nH]c3ccccc23)NC2C=CC=CC12
InChIInChI=1S/C29H27N3O2/c1-2-34-29(33)28-23(21-11-5-8-14-26(21)32-28)16-22-20-10-4-7-13-25(20)31-27(22)15-18-17-30-24-12-6-3-9-19(18)24/h3-14,17,20,25,30-32H,2,15-16H2,1H3
InChIKeyCDIUAXYMVMKXMB-UHFFFAOYSA-N
XLogP5.58
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate (CID 58659670) is ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1CC1=C(Cc2c[nH]c3ccccc23)NC2C=CC=CC12.
What is the InChIKey of ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The InChIKey is CDIUAXYMVMKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-2-34-29(33)28-23(21-11-5-8-14-26(21)32-28)16-22-20-10-4-7-13-25(20)31-27(22)15-18-17-30-24-12-6-3-9-19(18)24/h3-14,17,20,25,30-32H,2,15-16H2,1H3.
What are the key properties of ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1H-indol-3-ylmethyl)-3a,7a-dihydro-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 58659670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).