2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H30FN5O2 — CID 169449335

IUPAC2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCNc1cc(F)cc2cc(C(=O)N3CCc4ccc(C(=O)NCCN5CCCC5)cc4C3)[nH]c12
InChIInChI=1S/C26H30FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h4-5,12-15,28,30H,2-3,6-11,16H2,1H3,(H,29,33)
InChIKeySHSGTGRKJIEGSX-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.37
Rot. Bonds6

About 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 169449335) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID169449335
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCNc1cc(F)cc2cc(C(=O)N3CCc4ccc(C(=O)NCCN5CCCC5)cc4C3)[nH]c12
InChIInChI=1S/C26H30FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h4-5,12-15,28,30H,2-3,6-11,16H2,1H3,(H,29,33)
InChIKeySHSGTGRKJIEGSX-UHFFFAOYSA-N
XLogP3.37
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 169449335) is 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is CNc1cc(F)cc2cc(C(=O)N3CCc4ccc(C(=O)NCCN5CCCC5)cc4C3)[nH]c12.
What is the InChIKey of 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is SHSGTGRKJIEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h4-5,12-15,28,30H,2-3,6-11,16H2,1H3,(H,29,33).
What are the key properties of 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-7-(methylamino)-1H-indole-2-carbonyl]-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 169449335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).