N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C27H37F2N3O3 — CID 25196323

IUPACN-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H37F2N3O3/c1-3-32-23-8-6-19(18-10-13-35-14-11-18)15-21(23)22-16-20(7-9-24(22)32)27(34)31(2)12-4-5-26(33)30-17-25(28)29/h7,9,16,18-19,25H,3-6,8,10-15,17H2,1-2H3,(H,30,33)
InChIKeyCUIAZOGMWWEUOR-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.43
Rot. Bonds9

About N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196323) has the molecular formula C27H37F2N3O3 and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196323
Molecular FormulaC27H37F2N3O3
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC NameN-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H37F2N3O3/c1-3-32-23-8-6-19(18-10-13-35-14-11-18)15-21(23)22-16-20(7-9-24(22)32)27(34)31(2)12-4-5-26(33)30-17-25(28)29/h7,9,16,18-19,25H,3-6,8,10-15,17H2,1-2H3,(H,30,33)
InChIKeyCUIAZOGMWWEUOR-UHFFFAOYSA-N
XLogP4.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196323) is N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)F)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is CUIAZOGMWWEUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O3/c1-3-32-23-8-6-19(18-10-13-35-14-11-18)15-21(23)22-16-20(7-9-24(22)32)27(34)31(2)12-4-5-26(33)30-17-25(28)29/h7,9,16,18-19,25H,3-6,8,10-15,17H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 489.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).