5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide

C22H24BrN3O — CID 11750661

IUPAC5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide
SMILESCN(C)CCc1cn(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C22H24BrN3O/c1-25(2)11-10-16-14-26(21-9-8-17(23)12-19(16)21)22(27)24-20-13-18(20)15-6-4-3-5-7-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,24,27)/t18-,20+/m1/s1
InChIKeyYCMAGAPGEYJXLV-QUCCMNQESA-N
MW426.36 g/mol
LogP4.62
Rot. Bonds5

About 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide

5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide (PubChem CID 11750661) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide
PubChem CID11750661
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide
SMILESCN(C)CCc1cn(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C22H24BrN3O/c1-25(2)11-10-16-14-26(21-9-8-17(23)12-19(16)21)22(27)24-20-13-18(20)15-6-4-3-5-7-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,24,27)/t18-,20+/m1/s1
InChIKeyYCMAGAPGEYJXLV-QUCCMNQESA-N
XLogP4.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide?
The IUPAC name of 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide (CID 11750661) is 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide.
What is the SMILES notation for 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide?
The canonical SMILES for 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide is CN(C)CCc1cn(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide?
The InChIKey is YCMAGAPGEYJXLV-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-25(2)11-10-16-14-26(21-9-8-17(23)12-19(16)21)22(27)24-20-13-18(20)15-6-4-3-5-7-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,24,27)/t18-,20+/m1/s1.
What are the key properties of 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide?
5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide is sourced from PubChem (CID 11750661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).