N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide

C26H33N5O3 — CID 74372968

IUPACN-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCC(O)CN1CCN(C)CC1)CCCC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C26H33N5O3/c1-16-22(25(33)27-14-17(32)15-31-12-10-30(2)11-13-31)19-7-5-8-20(24(19)28-16)23-18-6-3-4-9-21(18)29-26(23)34/h3-4,6,9,17,28,32H,5,7-8,10-15H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyXULGPPXXPLWRAQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.86
Rot. Bonds5

About N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide

N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide (PubChem CID 74372968) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide
PubChem CID74372968
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCC(O)CN1CCN(C)CC1)CCCC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C26H33N5O3/c1-16-22(25(33)27-14-17(32)15-31-12-10-30(2)11-13-31)19-7-5-8-20(24(19)28-16)23-18-6-3-4-9-21(18)29-26(23)34/h3-4,6,9,17,28,32H,5,7-8,10-15H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyXULGPPXXPLWRAQ-UHFFFAOYSA-N
XLogP1.86
TPSA100.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(5-chloro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
CID 74372966
N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
CID 74373175
(7Z)-2-methyl-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-N-(3-morpholin-4-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide
CID 59376071
(7Z)-2-methyl-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxylic acid
CID 59376056
N-[2-(diethylamino)ethyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide;hydrochloride
CID 77141485
(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide
CID 143687095
N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 69070088
N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 142164122
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10225366
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72967852
7-(5-fluoro-2-hydroxy-1H-indol-3-yl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 91191099
N-[(2R)-2,3-dihydroxypropyl]-4-(2-hydroxyphenyl)-2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25117836

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide (CID 74372968) is N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide is Cc1[nH]c2c(c1C(=O)NCC(O)CN1CCN(C)CC1)CCCC2=C1C(=O)Nc2ccccc21.
What is the InChIKey of N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide?
The InChIKey is XULGPPXXPLWRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-16-22(25(33)27-14-17(32)15-31-12-10-30(2)11-13-31)19-7-5-8-20(24(19)28-16)23-18-6-3-4-9-21(18)29-26(23)34/h3-4,6,9,17,28,32H,5,7-8,10-15H2,1-2H3,(H,27,33)(H,29,34).
What are the key properties of N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide?
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-7-(2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxamide is sourced from PubChem (CID 74372968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).