1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide

C21H22F2N4O4S — CID 175860086

IUPAC1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(S(C)(=O)=O)n1)CCCC2OCC(F)F
InChIInChI=1S/C21H22F2N4O4S/c1-11-9-14-12(19(24)28)5-3-7-15(14)27(11)21-25-18-13(20(26-21)32(2,29)30)6-4-8-16(18)31-10-17(22)23/h3,5,7,9,16-17H,4,6,8,10H2,1-2H3,(H2,24,28)
InChIKeyUXXQQDYUQHDDEX-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.89
Rot. Bonds6

About 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide

1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 175860086) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
PubChem CID175860086
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(S(C)(=O)=O)n1)CCCC2OCC(F)F
InChIInChI=1S/C21H22F2N4O4S/c1-11-9-14-12(19(24)28)5-3-7-15(14)27(11)21-25-18-13(20(26-21)32(2,29)30)6-4-8-16(18)31-10-17(22)23/h3,5,7,9,16-17H,4,6,8,10H2,1-2H3,(H2,24,28)
InChIKeyUXXQQDYUQHDDEX-UHFFFAOYSA-N
XLogP2.89
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide with MolForge

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Related Compounds

1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 167452252
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide
CID 167452330
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carbonitrile;1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 159424791
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
CID 118239936
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide (CID 175860086) is 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(S(C)(=O)=O)n1)CCCC2OCC(F)F.
What is the InChIKey of 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is UXXQQDYUQHDDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-11-9-14-12(19(24)28)5-3-7-15(14)27(11)21-25-18-13(20(26-21)32(2,29)30)6-4-8-16(18)31-10-17(22)23/h3,5,7,9,16-17H,4,6,8,10H2,1-2H3,(H2,24,28).
What are the key properties of 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 175860086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).