ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

C25H31N3O2 — CID 134329643

IUPACethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc3[nH]c(-c4ccnc(C)c4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C25H31N3O2/c1-5-30-25(29)28-12-9-18(10-13-28)19-6-7-22-21(15-19)23(16(2)3)24(27-22)20-8-11-26-17(4)14-20/h6-8,11,14-16,18,27H,5,9-10,12-13H2,1-4H3
InChIKeyUMSYVKPVZGCVNP-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.00
Rot. Bonds4

About ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 134329643) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID134329643
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nameethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc3[nH]c(-c4ccnc(C)c4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C25H31N3O2/c1-5-30-25(29)28-12-9-18(10-13-28)19-6-7-22-21(15-19)23(16(2)3)24(27-22)20-8-11-26-17(4)14-20/h6-8,11,14-16,18,27H,5,9-10,12-13H2,1-4H3
InChIKeyUMSYVKPVZGCVNP-UHFFFAOYSA-N
XLogP6.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (CID 134329643) is ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccc3[nH]c(-c4ccnc(C)c4)c(C(C)C)c3c2)CC1.
What is the InChIKey of ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is UMSYVKPVZGCVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-30-25(29)28-12-9-18(10-13-28)19-6-7-22-21(15-19)23(16(2)3)24(27-22)20-8-11-26-17(4)14-20/h6-8,11,14-16,18,27H,5,9-10,12-13H2,1-4H3.
What are the key properties of ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134329643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).