2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

C29H33Cl4N5O — CID 68783119

IUPAC2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C29H31Cl2N5O.2ClH/c1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21;;/h3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);2*1H
InChIKeyKBCQJZHDSDVFNA-UHFFFAOYSA-N
MW609.43 g/mol
LogP6.81
Rot. Bonds7

About 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 68783119) has the molecular formula C29H33Cl4N5O and a molecular weight of 609.43 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
PubChem CID68783119
Molecular FormulaC29H33Cl4N5O
Molecular Weight609.43 g/mol
Exact Mass607.14
IUPAC Name2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C29H31Cl2N5O.2ClH/c1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21;;/h3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);2*1H
InChIKeyKBCQJZHDSDVFNA-UHFFFAOYSA-N
XLogP6.81
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.43
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 68783119) is 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is CC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The InChIKey is KBCQJZHDSDVFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O.2ClH/c1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21;;/h3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);2*1H.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 609.43 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 68783119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).