(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C23H29BrN4O2 — CID 134449322

IUPAC(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCC(C)N1CCCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2Br)CC1
InChIInChI=1S/C23H29BrN4O2/c1-15(2)28-8-5-6-18(7-9-28)30-22-11-16-10-21(26-20(16)12-19(22)24)23(29)17(13-25)14-27(3)4/h10-12,14-15,18,26H,5-9H2,1-4H3/b17-14+
InChIKeyJHFMFCRBHWJILN-SAPNQHFASA-N
MW473.42 g/mol
LogP4.72
Rot. Bonds6

About (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 134449322) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID134449322
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCC(C)N1CCCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2Br)CC1
InChIInChI=1S/C23H29BrN4O2/c1-15(2)28-8-5-6-18(7-9-28)30-22-11-16-10-21(26-20(16)12-19(22)24)23(29)17(13-25)14-27(3)4/h10-12,14-15,18,26H,5-9H2,1-4H3/b17-14+
InChIKeyJHFMFCRBHWJILN-SAPNQHFASA-N
XLogP4.72
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 134449322) is (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CC(C)N1CCCC(Oc2cc3cc(C(=O)/C(C#N)=C/N(C)C)[nH]c3cc2Br)CC1.
What is the InChIKey of (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is JHFMFCRBHWJILN-SAPNQHFASA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-15(2)28-8-5-6-18(7-9-28)30-22-11-16-10-21(26-20(16)12-19(22)24)23(29)17(13-25)14-27(3)4/h10-12,14-15,18,26H,5-9H2,1-4H3/b17-14+.
What are the key properties of (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 473.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 134449322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).