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

C30H36Cl3N5O2 — CID 68781862

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H34ClN5O2.2ClH/c1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37;;/h3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34);2*1H/t27-;;/m1../s1
InChIKeyZXKYFGRPYCBXDK-KFSCGDPASA-N
MW605.01 g/mol
LogP5.65
Rot. Bonds8

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

(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 68781862) has the molecular formula C30H36Cl3N5O2 and a molecular weight of 605.01 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
PubChem CID68781862
Molecular FormulaC30H36Cl3N5O2
Molecular Weight605.01 g/mol
Exact Mass603.19
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H34ClN5O2.2ClH/c1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37;;/h3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34);2*1H/t27-;;/m1../s1
InChIKeyZXKYFGRPYCBXDK-KFSCGDPASA-N
XLogP5.65
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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 (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 68781862) is (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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 (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The InChIKey is ZXKYFGRPYCBXDK-KFSCGDPASA-N. The full InChI is InChI=1S/C30H34ClN5O2.2ClH/c1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37;;/h3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34);2*1H/t27-;;/m1../s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 605.01 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 68781862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).