(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide

C15H15Br2N3O — CID 135682606

IUPAC(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)[C@]1(C)CC1(Br)Br
InChIInChI=1S/C15H15Br2N3O/c1-9-11(10-5-3-4-6-12(10)19-9)7-18-20-13(21)14(2)8-15(14,16)17/h3-7,19H,8H2,1-2H3,(H,20,21)/b18-7+/t14-/m0/s1
InChIKeyWOXRULFJDNMOBW-AVWXOPBPSA-N
MW413.11 g/mol
LogP3.82
Rot. Bonds3

About (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide

(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 135682606) has the molecular formula C15H15Br2N3O and a molecular weight of 413.11 g/mol. Its IUPAC name is (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID135682606
Molecular FormulaC15H15Br2N3O
Molecular Weight413.11 g/mol
Exact Mass410.96
IUPAC Name(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)[C@]1(C)CC1(Br)Br
InChIInChI=1S/C15H15Br2N3O/c1-9-11(10-5-3-4-6-12(10)19-9)7-18-20-13(21)14(2)8-15(14,16)17/h3-7,19H,8H2,1-2H3,(H,20,21)/b18-7+/t14-/m0/s1
InChIKeyWOXRULFJDNMOBW-AVWXOPBPSA-N
XLogP3.82
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
N'-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135574727
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 136852027
(2Z)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetamide
CID 137051549
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 4660446
3-hydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]naphthalene-2-carboxamide
CID 135490389
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030
2-(4-bromonaphthalen-1-yl)oxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135419996

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide (CID 135682606) is (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)[C@]1(C)CC1(Br)Br.
What is the InChIKey of (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is WOXRULFJDNMOBW-AVWXOPBPSA-N. The full InChI is InChI=1S/C15H15Br2N3O/c1-9-11(10-5-3-4-6-12(10)19-9)7-18-20-13(21)14(2)8-15(14,16)17/h3-7,19H,8H2,1-2H3,(H,20,21)/b18-7+/t14-/m0/s1.
What are the key properties of (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide?
(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 413.11 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135682606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).