[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone

C25H25BrN2O2 — CID 44530534

IUPAC[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN2CC=C(c3c[nH]c4cccc(Br)c34)CC2)c1
InChIInChI=1S/C25H25BrN2O2/c1-30-19-5-2-4-17(12-19)25(29)20-13-18(20)15-28-10-8-16(9-11-28)21-14-27-23-7-3-6-22(26)24(21)23/h2-8,12,14,18,20,27H,9-11,13,15H2,1H3/t18-,20+/m1/s1
InChIKeyMXEWUAJHINAMCA-QUCCMNQESA-N
MW465.39 g/mol
LogP5.55
Rot. Bonds6

About [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone

[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (PubChem CID 44530534) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
PubChem CID44530534
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN2CC=C(c3c[nH]c4cccc(Br)c34)CC2)c1
InChIInChI=1S/C25H25BrN2O2/c1-30-19-5-2-4-17(12-19)25(29)20-13-18(20)15-28-10-8-16(9-11-28)21-14-27-23-7-3-6-22(26)24(21)23/h2-8,12,14,18,20,27H,9-11,13,15H2,1H3/t18-,20+/m1/s1
InChIKeyMXEWUAJHINAMCA-QUCCMNQESA-N
XLogP5.55
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (CID 44530534) is [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)[C@H]2C[C@@H]2CN2CC=C(c3c[nH]c4cccc(Br)c34)CC2)c1.
What is the InChIKey of [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The InChIKey is MXEWUAJHINAMCA-QUCCMNQESA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-30-19-5-2-4-17(12-19)25(29)20-13-18(20)15-28-10-8-16(9-11-28)21-14-27-23-7-3-6-22(26)24(21)23/h2-8,12,14,18,20,27H,9-11,13,15H2,1H3/t18-,20+/m1/s1.
What are the key properties of [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone has a molecular weight of 465.39 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 44530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).