(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone

C30H35Cl2N3O2 — CID 70863284

IUPAC(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(CC(O)C2CCN(C(=O)c3cc4c(Cl)cc(Cl)cc4[nH]3)CC2)CC[C@@]12C=CC1=CC=CCC12
InChIInChI=1S/C30H35Cl2N3O2/c1-19-17-34(13-10-30(19)9-6-20-4-2-3-5-24(20)30)18-28(36)21-7-11-35(12-8-21)29(37)27-16-23-25(32)14-22(31)15-26(23)33-27/h2-4,6,9,14-16,19,21,24,28,33,36H,5,7-8,10-13,17-18H2,1H3/t19-,24?,28?,30+/m1/s1
InChIKeyMTWYCAUGRXBIGE-QALUVYSDSA-N
MW540.54 g/mol
LogP6.09
Rot. Bonds4

About (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone

(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 70863284) has the molecular formula C30H35Cl2N3O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone
PubChem CID70863284
Molecular FormulaC30H35Cl2N3O2
Molecular Weight540.54 g/mol
Exact Mass539.21
IUPAC Name(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(CC(O)C2CCN(C(=O)c3cc4c(Cl)cc(Cl)cc4[nH]3)CC2)CC[C@@]12C=CC1=CC=CCC12
InChIInChI=1S/C30H35Cl2N3O2/c1-19-17-34(13-10-30(19)9-6-20-4-2-3-5-24(20)30)18-28(36)21-7-11-35(12-8-21)29(37)27-16-23-25(32)14-22(31)15-26(23)33-27/h2-4,6,9,14-16,19,21,24,28,33,36H,5,7-8,10-13,17-18H2,1H3/t19-,24?,28?,30+/m1/s1
InChIKeyMTWYCAUGRXBIGE-QALUVYSDSA-N
XLogP6.09
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone (CID 70863284) is (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CN(CC(O)C2CCN(C(=O)c3cc4c(Cl)cc(Cl)cc4[nH]3)CC2)CC[C@@]12C=CC1=CC=CCC12.
What is the InChIKey of (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is MTWYCAUGRXBIGE-QALUVYSDSA-N. The full InChI is InChI=1S/C30H35Cl2N3O2/c1-19-17-34(13-10-30(19)9-6-20-4-2-3-5-24(20)30)18-28(36)21-7-11-35(12-8-21)29(37)27-16-23-25(32)14-22(31)15-26(23)33-27/h2-4,6,9,14-16,19,21,24,28,33,36H,5,7-8,10-13,17-18H2,1H3/t19-,24?,28?,30+/m1/s1.
What are the key properties of (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone?
(4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 540.54 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1H-indol-2-yl)-[4-[1-hydroxy-2-[(3S,3'S)-3'-methylspiro[3a,4-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).