(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone

C44H46BBrN4O4 — CID 70101203

IUPAC(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone
SMILESCC1(C)OB(c2cccc3[nH]c4c(c23)CCN(C(=O)c2ccccc2)CC4)OC1(C)C.O=C(c1ccccc1)N1CCc2[nH]c3cccc(Br)c3c2CC1
InChIInChI=1S/C25H29BN2O3.C19H17BrN2O/c1-24(2)25(3,4)31-26(30-24)19-11-8-12-21-22(19)18-13-15-28(16-14-20(18)27-21)23(29)17-9-6-5-7-10-17;20-15-7-4-8-17-18(15)14-9-11-22(12-10-16(14)21-17)19(23)13-5-2-1-3-6-13/h5-12,27H,13-16H2,1-4H3;1-8,21H,9-12H2
InChIKeyDUKYEIOPWHITIK-UHFFFAOYSA-N
MW785.59 g/mol
LogP7.88
Rot. Bonds3

About (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone

(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone (PubChem CID 70101203) has the molecular formula C44H46BBrN4O4 and a molecular weight of 785.59 g/mol. Its IUPAC name is (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone.

Molecular Properties

Compound Name(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone
PubChem CID70101203
Molecular FormulaC44H46BBrN4O4
Molecular Weight785.59 g/mol
Exact Mass784.28
IUPAC Name(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone
SMILESCC1(C)OB(c2cccc3[nH]c4c(c23)CCN(C(=O)c2ccccc2)CC4)OC1(C)C.O=C(c1ccccc1)N1CCc2[nH]c3cccc(Br)c3c2CC1
InChIInChI=1S/C25H29BN2O3.C19H17BrN2O/c1-24(2)25(3,4)31-26(30-24)19-11-8-12-21-22(19)18-13-15-28(16-14-20(18)27-21)23(29)17-9-6-5-7-10-17;20-15-7-4-8-17-18(15)14-9-11-22(12-10-16(14)21-17)19(23)13-5-2-1-3-6-13/h5-12,27H,13-16H2,1-4H3;1-8,21H,9-12H2
InChIKeyDUKYEIOPWHITIK-UHFFFAOYSA-N
XLogP7.88
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.59
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone?
The IUPAC name of (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone (CID 70101203) is (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone.
What is the SMILES notation for (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone?
The canonical SMILES for (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone is CC1(C)OB(c2cccc3[nH]c4c(c23)CCN(C(=O)c2ccccc2)CC4)OC1(C)C.O=C(c1ccccc1)N1CCc2[nH]c3cccc(Br)c3c2CC1.
What is the InChIKey of (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone?
The InChIKey is DUKYEIOPWHITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN2O3.C19H17BrN2O/c1-24(2)25(3,4)31-26(30-24)19-11-8-12-21-22(19)18-13-15-28(16-14-20(18)27-21)23(29)17-9-6-5-7-10-17;20-15-7-4-8-17-18(15)14-9-11-22(12-10-16(14)21-17)19(23)13-5-2-1-3-6-13/h5-12,27H,13-16H2,1-4H3;1-8,21H,9-12H2.
What are the key properties of (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone?
(10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone has a molecular weight of 785.59 g/mol, XLogP of 7.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-phenylmethanone;phenyl-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl]methanone is sourced from PubChem (CID 70101203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).