tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate

C28H32ClN3O2 — CID 18545825

IUPACtert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCN2CC=C(c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21
InChIInChI=1S/C28H32ClN3O2/c1-28(2,3)34-27(33)32-18-20(22-6-4-5-7-26(22)32)12-15-31-13-10-19(11-14-31)24-17-30-25-16-21(29)8-9-23(24)25/h4-10,16-17,20,30H,11-15,18H2,1-3H3
InChIKeyXFVKNSWEZANRPB-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 18545825) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID18545825
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Nametert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCN2CC=C(c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21
InChIInChI=1S/C28H32ClN3O2/c1-28(2,3)34-27(33)32-18-20(22-6-4-5-7-26(22)32)12-15-31-13-10-19(11-14-31)24-17-30-25-16-21(29)8-9-23(24)25/h4-10,16-17,20,30H,11-15,18H2,1-3H3
InChIKeyXFVKNSWEZANRPB-UHFFFAOYSA-N
XLogP6.84
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate (CID 18545825) is tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCN2CC=C(c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is XFVKNSWEZANRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-28(2,3)34-27(33)32-18-20(22-6-4-5-7-26(22)32)12-15-31-13-10-19(11-14-31)24-17-30-25-16-21(29)8-9-23(24)25/h4-10,16-17,20,30H,11-15,18H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 478.04 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 18545825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).