tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

C34H49N5O3 — CID 140939033

IUPACtert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
SMILESCOc1ccc2[nH]c(-c3cccc(N4CCC(N(CCN5CCN(C(C)C)CC5)C(=O)OC(C)(C)C)CC4)c3)cc2c1
InChIInChI=1S/C34H49N5O3/c1-25(2)37-19-16-36(17-20-37)18-21-39(33(40)42-34(3,4)5)28-12-14-38(15-13-28)29-9-7-8-26(22-29)32-24-27-23-30(41-6)10-11-31(27)35-32/h7-11,22-25,28,35H,12-21H2,1-6H3
InChIKeyQWARTWTYPNNVHQ-UHFFFAOYSA-N
MW575.80 g/mol
LogP6.08
Rot. Bonds8

About tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (PubChem CID 140939033) has the molecular formula C34H49N5O3 and a molecular weight of 575.80 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
PubChem CID140939033
Molecular FormulaC34H49N5O3
Molecular Weight575.80 g/mol
Exact Mass575.38
IUPAC Nametert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
SMILESCOc1ccc2[nH]c(-c3cccc(N4CCC(N(CCN5CCN(C(C)C)CC5)C(=O)OC(C)(C)C)CC4)c3)cc2c1
InChIInChI=1S/C34H49N5O3/c1-25(2)37-19-16-36(17-20-37)18-21-39(33(40)42-34(3,4)5)28-12-14-38(15-13-28)29-9-7-8-26(22-29)32-24-27-23-30(41-6)10-11-31(27)35-32/h7-11,22-25,28,35H,12-21H2,1-6H3
InChIKeyQWARTWTYPNNVHQ-UHFFFAOYSA-N
XLogP6.08
TPSA64.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (CID 140939033) is tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is COc1ccc2[nH]c(-c3cccc(N4CCC(N(CCN5CCN(C(C)C)CC5)C(=O)OC(C)(C)C)CC4)c3)cc2c1.
What is the InChIKey of tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is QWARTWTYPNNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O3/c1-25(2)37-19-16-36(17-20-37)18-21-39(33(40)42-34(3,4)5)28-12-14-38(15-13-28)29-9-7-8-26(22-29)32-24-27-23-30(41-6)10-11-31(27)35-32/h7-11,22-25,28,35H,12-21H2,1-6H3.
What are the key properties of tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 575.80 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(5-methoxy-1H-indol-2-yl)phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 140939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).