2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol

C29H33N5O2S — CID 54046953

IUPAC2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol
SMILESOCCN(CCO)CCCNCc1ccc(-c2cc3ccnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C29H33N5O2S/c35-16-14-34(15-17-36)13-1-10-30-20-21-2-4-22(5-3-21)27-19-24-9-12-32-29(28(24)37-27)33-25-6-7-26-23(18-25)8-11-31-26/h2-9,11-12,18-19,30-31,35-36H,1,10,13-17,20H2,(H,32,33)
InChIKeyLQFXHLBMDSUIJX-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.95
Rot. Bonds13

About 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol

2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol (PubChem CID 54046953) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol
PubChem CID54046953
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol
SMILESOCCN(CCO)CCCNCc1ccc(-c2cc3ccnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C29H33N5O2S/c35-16-14-34(15-17-36)13-1-10-30-20-21-2-4-22(5-3-21)27-19-24-9-12-32-29(28(24)37-27)33-25-6-7-26-23(18-25)8-11-31-26/h2-9,11-12,18-19,30-31,35-36H,1,10,13-17,20H2,(H,32,33)
InChIKeyLQFXHLBMDSUIJX-UHFFFAOYSA-N
XLogP4.95
TPSA96.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol with MolForge

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Related Compounds

5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol
CID 18383017
2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol
CID 54281657
2-[[4-[4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]methylamino]ethanol
CID 91298049
N-(1H-indol-5-yl)-6-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 141009758
3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)propan-1-amine
CID 102912104
3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
CID 54675330
1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol
CID 139899910
4-[4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]thiophene-2-carbaldehyde
CID 87848495
N-(1H-indol-5-ylmethyl)pent-4-yn-1-amine
CID 106220402
N-(4-ethyl-2-pyridinyl)-1H-indol-5-amine
CID 155412453
N-[(4-methylphenyl)methyl]-1H-indol-5-amine
CID 28662234
1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea
CID 69472652

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol (CID 54046953) is 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol is OCCN(CCO)CCCNCc1ccc(-c2cc3ccnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol?
The InChIKey is LQFXHLBMDSUIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c35-16-14-34(15-17-36)13-1-10-30-20-21-2-4-22(5-3-21)27-19-24-9-12-32-29(28(24)37-27)33-25-6-7-26-23(18-25)8-11-31-26/h2-9,11-12,18-19,30-31,35-36H,1,10,13-17,20H2,(H,32,33).
What are the key properties of 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol?
2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol has a molecular weight of 515.68 g/mol, XLogP of 4.95, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[3-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methylamino]propyl]amino]ethanol is sourced from PubChem (CID 54046953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).