2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C31H35BrN4O4 — CID 146630718

IUPAC2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3[C@@H](C)Cc4c(OC)cccc4[C@@H]3C)c3cc(Br)cc(C)c32)C1
InChIInChI=1S/C31H35BrN4O4/c1-7-28(38)34-14-22(15-34)33-27(37)16-35-20(5)29(25-13-21(32)11-17(2)30(25)35)31(39)36-18(3)12-24-23(19(36)4)9-8-10-26(24)40-6/h7-11,13,18-19,22H,1,12,14-16H2,2-6H3,(H,33,37)/t18-,19-/m0/s1
InChIKeyNKILAQUFEFDRNN-OALUTQOASA-N
MW607.55 g/mol
LogP4.69
Rot. Bonds6

About 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630718) has the molecular formula C31H35BrN4O4 and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630718
Molecular FormulaC31H35BrN4O4
Molecular Weight607.55 g/mol
Exact Mass606.18
IUPAC Name2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3[C@@H](C)Cc4c(OC)cccc4[C@@H]3C)c3cc(Br)cc(C)c32)C1
InChIInChI=1S/C31H35BrN4O4/c1-7-28(38)34-14-22(15-34)33-27(37)16-35-20(5)29(25-13-21(32)11-17(2)30(25)35)31(39)36-18(3)12-24-23(19(36)4)9-8-10-26(24)40-6/h7-11,13,18-19,22H,1,12,14-16H2,2-6H3,(H,33,37)/t18-,19-/m0/s1
InChIKeyNKILAQUFEFDRNN-OALUTQOASA-N
XLogP4.69
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630718) is 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3[C@@H](C)Cc4c(OC)cccc4[C@@H]3C)c3cc(Br)cc(C)c32)C1.
What is the InChIKey of 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is NKILAQUFEFDRNN-OALUTQOASA-N. The full InChI is InChI=1S/C31H35BrN4O4/c1-7-28(38)34-14-22(15-34)33-27(37)16-35-20(5)29(25-13-21(32)11-17(2)30(25)35)31(39)36-18(3)12-24-23(19(36)4)9-8-10-26(24)40-6/h7-11,13,18-19,22H,1,12,14-16H2,2-6H3,(H,33,37)/t18-,19-/m0/s1.
What are the key properties of 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 607.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(1S,3S)-5-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).