3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C26H24ClN3S — CID 57020416

IUPAC3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESClc1ccc2[nH]cc(C3=CCN(CCCN4Sc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H24ClN3S/c27-20-8-9-23-21(16-20)22(17-28-23)18-10-14-29(15-11-18)12-3-13-30-24-6-1-4-19-5-2-7-25(31-30)26(19)24/h1-2,4-10,16-17,28H,3,11-15H2
InChIKeyFDPKZRQOJVZLAQ-UHFFFAOYSA-N
MW446.02 g/mol
LogP6.98
Rot. Bonds5

About 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 57020416) has the molecular formula C26H24ClN3S and a molecular weight of 446.02 g/mol. Its IUPAC name is 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID57020416
Molecular FormulaC26H24ClN3S
Molecular Weight446.02 g/mol
Exact Mass445.14
IUPAC Name3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESClc1ccc2[nH]cc(C3=CCN(CCCN4Sc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H24ClN3S/c27-20-8-9-23-21(16-20)22(17-28-23)18-10-14-29(15-11-18)12-3-13-30-24-6-1-4-19-5-2-7-25(31-30)26(19)24/h1-2,4-10,16-17,28H,3,11-15H2
InChIKeyFDPKZRQOJVZLAQ-UHFFFAOYSA-N
XLogP6.98
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

3-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14580039
3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57261253
6-chloro-3-[1-[2-(1H-indol-4-yloxy)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 21268183
[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-chlorophenyl)methanone
CID 84558810
[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 84559915
1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone
CID 18545791
2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
CID 116997247
5-methylsulfanyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3066252
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
CID 21469442
3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57301073
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 57020416) is 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Clc1ccc2[nH]cc(C3=CCN(CCCN4Sc5cccc6cccc4c56)CC3)c2c1.
What is the InChIKey of 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is FDPKZRQOJVZLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3S/c27-20-8-9-23-21(16-20)22(17-28-23)18-10-14-29(15-11-18)12-3-13-30-24-6-1-4-19-5-2-7-25(31-30)26(19)24/h1-2,4-10,16-17,28H,3,11-15H2.
What are the key properties of 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 446.02 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 57020416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).