deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane

C41H48BBr3N4O2 — CID 158056167

IUPACdeuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane
SMILESBrB(Br)Br.COc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.Oc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.[2H]CC
InChIInChI=1S/C20H22N2O.C19H20N2O.C2H6.BBr3/c1-23-18-6-4-5-15(11-18)16-9-10-22(13-16)14-17-12-21-20-8-3-2-7-19(17)20;22-17-5-3-4-14(10-17)15-8-9-21(12-15)13-16-11-20-19-7-2-1-6-18(16)19;1-2;2-1(3)4/h2-8,11-12,16,21H,9-10,13-14H2,1H3;1-7,10-11,15,20,22H,8-9,12-13H2;1-2H3;/i;;1D;
InChIKeyFKBSPANHHBABCF-XZVVQQHRSA-N
MW880.39 g/mol
LogP11.21
Rot. Bonds7

About deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane

deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane (PubChem CID 158056167) has the molecular formula C41H48BBr3N4O2 and a molecular weight of 880.39 g/mol. Its IUPAC name is deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane.

Molecular Properties

Compound Namedeuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane
PubChem CID158056167
Molecular FormulaC41H48BBr3N4O2
Molecular Weight880.39 g/mol
Exact Mass877.15
IUPAC Namedeuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane
SMILESBrB(Br)Br.COc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.Oc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.[2H]CC
InChIInChI=1S/C20H22N2O.C19H20N2O.C2H6.BBr3/c1-23-18-6-4-5-15(11-18)16-9-10-22(13-16)14-17-12-21-20-8-3-2-7-19(17)20;22-17-5-3-4-14(10-17)15-8-9-21(12-15)13-16-11-20-19-7-2-1-6-18(16)19;1-2;2-1(3)4/h2-8,11-12,16,21H,9-10,13-14H2,1H3;1-7,10-11,15,20,22H,8-9,12-13H2;1-2H3;/i;;1D;
InChIKeyFKBSPANHHBABCF-XZVVQQHRSA-N
XLogP11.21
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.39
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane?
The IUPAC name of deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane (CID 158056167) is deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane.
What is the SMILES notation for deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane?
The canonical SMILES for deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane is BrB(Br)Br.COc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.Oc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.[2H]CC.
What is the InChIKey of deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane?
The InChIKey is FKBSPANHHBABCF-XZVVQQHRSA-N. The full InChI is InChI=1S/C20H22N2O.C19H20N2O.C2H6.BBr3/c1-23-18-6-4-5-15(11-18)16-9-10-22(13-16)14-17-12-21-20-8-3-2-7-19(17)20;22-17-5-3-4-14(10-17)15-8-9-21(12-15)13-16-11-20-19-7-2-1-6-18(16)19;1-2;2-1(3)4/h2-8,11-12,16,21H,9-10,13-14H2,1H3;1-7,10-11,15,20,22H,8-9,12-13H2;1-2H3;/i;;1D;.
What are the key properties of deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane?
deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane has a molecular weight of 880.39 g/mol, XLogP of 11.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane is sourced from PubChem (CID 158056167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).