2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

C28H32ClN5O5S — CID 66604896

IUPAC2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OCCN3CCS(O)(O)CC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIInChI=1S/C28H32ClN5O5S/c29-22-15-18(1-4-25(22)39-12-5-33-8-13-40(36,37)14-9-33)23-17-21(28(30)35)27-26(31-23)20-3-2-19(16-24(20)32-27)34-6-10-38-11-7-34/h1-4,15-17,32,36-37H,5-14H2,(H2,30,35)
InChIKeyAERYVGJCOZMNOY-UHFFFAOYSA-N
MW586.11 g/mol
LogP4.42
Rot. Bonds7

About 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66604896) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID66604896
Molecular FormulaC28H32ClN5O5S
Molecular Weight586.11 g/mol
Exact Mass585.18
IUPAC Name2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OCCN3CCS(O)(O)CC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIInChI=1S/C28H32ClN5O5S/c29-22-15-18(1-4-25(22)39-12-5-33-8-13-40(36,37)14-9-33)23-17-21(28(30)35)27-26(31-23)20-3-2-19(16-24(20)32-27)34-6-10-38-11-7-34/h1-4,15-17,32,36-37H,5-14H2,(H2,30,35)
InChIKeyAERYVGJCOZMNOY-UHFFFAOYSA-N
XLogP4.42
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604492
2-[3-chloro-4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604772
methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 66614365
2-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604515
2-(3-chloro-4-piperidin-4-yloxyphenyl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604352
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 66604336
2-(4-chlorophenyl)-7-(2-morpholin-4-ylethoxy)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604854
4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylic acid
CID 66605357
2-(6-ethyl-3-pyridinyl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604021
CID 89054149
CID 89054149
7-[4-(2-methoxyethyl)piperazin-1-yl]-2-(6-methyl-3-pyridinyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605821
7-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605206

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66604896) is 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is NC(=O)c1cc(-c2ccc(OCCN3CCS(O)(O)CC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12.
What is the InChIKey of 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is AERYVGJCOZMNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c29-22-15-18(1-4-25(22)39-12-5-33-8-13-40(36,37)14-9-33)23-17-21(28(30)35)27-26(31-23)20-3-2-19(16-24(20)32-27)34-6-10-38-11-7-34/h1-4,15-17,32,36-37H,5-14H2,(H2,30,35).
What are the key properties of 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 586.11 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66604896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).