7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

C24H28ClN5O5S — CID 11964657

IUPAC7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESC#CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C
InChIInChI=1S/C24H28ClN5O5S/c1-4-21(31)28-9-7-23(8-10-28)14-30-22(32)13-29(15-24(30,16-35-3)27(23)2)36(33,34)20-12-17-11-18(25)5-6-19(17)26-20/h1,5-6,11-12,26H,7-10,13-16H2,2-3H3
InChIKeyLRFNRVUZOPCTQQ-UHFFFAOYSA-N
MW534.04 g/mol
LogP0.94
Rot. Bonds4

About 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964657) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID11964657
Molecular FormulaC24H28ClN5O5S
Molecular Weight534.04 g/mol
Exact Mass533.15
IUPAC Name7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESC#CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C
InChIInChI=1S/C24H28ClN5O5S/c1-4-21(31)28-9-7-23(8-10-28)14-30-22(32)13-29(15-24(30,16-35-3)27(23)2)36(33,34)20-12-17-11-18(25)5-6-19(17)26-20/h1,5-6,11-12,26H,7-10,13-16H2,2-3H3
InChIKeyLRFNRVUZOPCTQQ-UHFFFAOYSA-N
XLogP0.94
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964657) is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is C#CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C.
What is the InChIKey of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is LRFNRVUZOPCTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5S/c1-4-21(31)28-9-7-23(8-10-28)14-30-22(32)13-29(15-24(30,16-35-3)27(23)2)36(33,34)20-12-17-11-18(25)5-6-19(17)26-20/h1,5-6,11-12,26H,7-10,13-16H2,2-3H3.
What are the key properties of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 534.04 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1-methyl-1'-prop-2-ynoylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).