N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C23H23N3O4S — CID 3719486

IUPACN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1C(C(=O)NCCc3c[nH]c4ccccc34)CSC21
InChIInChI=1S/C23H23N3O4S/c1-29-18-8-7-15-19(20(18)30-2)22(28)26-17(12-31-23(15)26)21(27)24-10-9-13-11-25-16-6-4-3-5-14(13)16/h3-8,11,17,23,25H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyBRECCPFDBHMWAM-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.11
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 3719486) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID3719486
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1C(C(=O)NCCc3c[nH]c4ccccc34)CSC21
InChIInChI=1S/C23H23N3O4S/c1-29-18-8-7-15-19(20(18)30-2)22(28)26-17(12-31-23(15)26)21(27)24-10-9-13-11-25-16-6-4-3-5-14(13)16/h3-8,11,17,23,25H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyBRECCPFDBHMWAM-UHFFFAOYSA-N
XLogP3.11
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,9bS)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884463
6,7-dimethoxy-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3442105
(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7091880
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
N-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4254741
(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884514
(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093026
(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7741007
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-phenylethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3405957
6,7-dimethoxy-3-(4-methylpiperazine-1-carbonyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 3850968
(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092993

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 3719486) is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc2c(c1OC)C(=O)N1C(C(=O)NCCc3c[nH]c4ccccc34)CSC21.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is BRECCPFDBHMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-18-8-7-15-19(20(18)30-2)22(28)26-17(12-31-23(15)26)21(27)24-10-9-13-11-25-16-6-4-3-5-14(13)16/h3-8,11,17,23,25H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 3719486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).