1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea

C39H43N7O4 — CID 118422731

IUPAC1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCN(Cc2cccc3c2N(C)CC3c2ccc(N)nc2)C(=O)[C@@H]1Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H43N7O4/c1-3-18-45(39(50)42-22-28-8-5-4-6-9-28)26-36(48)46-20-19-44(38(49)34(46)21-27-12-15-31(47)16-13-27)24-30-10-7-11-32-33(25-43(2)37(30)32)29-14-17-35(40)41-23-29/h3-17,23,33-34,47H,1,18-22,24-26H2,2H3,(H2,40,41)(H,42,50)/t33?,34-/m0/s1
InChIKeyXCVDELXCSLOGQM-DNKZHYAASA-N
MW673.82 g/mol
LogP4.13
Rot. Bonds11

About 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea

1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea (PubChem CID 118422731) has the molecular formula C39H43N7O4 and a molecular weight of 673.82 g/mol. Its IUPAC name is 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea
PubChem CID118422731
Molecular FormulaC39H43N7O4
Molecular Weight673.82 g/mol
Exact Mass673.34
IUPAC Name1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCN(Cc2cccc3c2N(C)CC3c2ccc(N)nc2)C(=O)[C@@H]1Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H43N7O4/c1-3-18-45(39(50)42-22-28-8-5-4-6-9-28)26-36(48)46-20-19-44(38(49)34(46)21-27-12-15-31(47)16-13-27)24-30-10-7-11-32-33(25-43(2)37(30)32)29-14-17-35(40)41-23-29/h3-17,23,33-34,47H,1,18-22,24-26H2,2H3,(H2,40,41)(H,42,50)/t33?,34-/m0/s1
InChIKeyXCVDELXCSLOGQM-DNKZHYAASA-N
XLogP4.13
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.82
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea?
The IUPAC name of 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea (CID 118422731) is 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea?
The canonical SMILES for 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea is C=CCN(CC(=O)N1CCN(Cc2cccc3c2N(C)CC3c2ccc(N)nc2)C(=O)[C@@H]1Cc1ccc(O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea?
The InChIKey is XCVDELXCSLOGQM-DNKZHYAASA-N. The full InChI is InChI=1S/C39H43N7O4/c1-3-18-45(39(50)42-22-28-8-5-4-6-9-28)26-36(48)46-20-19-44(38(49)34(46)21-27-12-15-31(47)16-13-27)24-30-10-7-11-32-33(25-43(2)37(30)32)29-14-17-35(40)41-23-29/h3-17,23,33-34,47H,1,18-22,24-26H2,2H3,(H2,40,41)(H,42,50)/t33?,34-/m0/s1.
What are the key properties of 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea?
1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 673.82 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-4-[[3-(6-amino-3-pyridinyl)-1-methyl-2,3-dihydroindol-7-yl]methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 118422731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).