2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate

C26H30N2O2 — CID 22311878

IUPAC2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC1CCc2ccccc21
InChIInChI=1S/C26H30N2O2/c1-18-25(26(29)30-24-12-10-20-7-3-4-8-21(20)24)22-17-19(9-11-23(22)27-18)13-16-28-14-5-2-6-15-28/h3-4,7-9,11,17,24,27H,2,5-6,10,12-16H2,1H3
InChIKeyYQGJFRIOFLZPCN-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.35
Rot. Bonds5

About 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate

2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate (PubChem CID 22311878) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
PubChem CID22311878
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC1CCc2ccccc21
InChIInChI=1S/C26H30N2O2/c1-18-25(26(29)30-24-12-10-20-7-3-4-8-21(20)24)22-17-19(9-11-23(22)27-18)13-16-28-14-5-2-6-15-28/h3-4,7-9,11,17,24,27H,2,5-6,10,12-16H2,1H3
InChIKeyYQGJFRIOFLZPCN-UHFFFAOYSA-N
XLogP5.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate (CID 22311878) is 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC1CCc2ccccc21.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The InChIKey is YQGJFRIOFLZPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-18-25(26(29)30-24-12-10-20-7-3-4-8-21(20)24)22-17-19(9-11-23(22)27-18)13-16-28-14-5-2-6-15-28/h3-4,7-9,11,17,24,27H,2,5-6,10,12-16H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 22311878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).