N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide

C23H27FN4O3 — CID 74373175

IUPACN-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCC(O)CN(C)C)CCCC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H27FN4O3/c1-12-19(22(30)25-10-14(29)11-28(2)3)15-5-4-6-16(21(15)26-12)20-17-9-13(24)7-8-18(17)27-23(20)31/h7-9,14,26,29H,4-6,10-11H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyBQBBTZYBBUADFG-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.31
Rot. Bonds5

About N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide

N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide (PubChem CID 74373175) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
PubChem CID74373175
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCC(O)CN(C)C)CCCC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H27FN4O3/c1-12-19(22(30)25-10-14(29)11-28(2)3)15-5-4-6-16(21(15)26-12)20-17-9-13(24)7-8-18(17)27-23(20)31/h7-9,14,26,29H,4-6,10-11H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyBQBBTZYBBUADFG-UHFFFAOYSA-N
XLogP2.31
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
(7Z)-2-methyl-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxylic acid
CID 59376056
(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
(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
methyl (2S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropanoate
CID 58773270
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
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-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
N-[3-(dimethylamino)-2-hydroxypropyl]-2,4-difluorobenzamide
CID 110281414

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The IUPAC name of 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) is N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide is Cc1[nH]c2c(c1C(=O)NCC(O)CN(C)C)CCCC2=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The InChIKey is BQBBTZYBBUADFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-12-19(22(30)25-10-14(29)11-28(2)3)15-5-4-6-16(21(15)26-12)20-17-9-13(24)7-8-18(17)27-23(20)31/h7-9,14,26,29H,4-6,10-11H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide is sourced from PubChem (CID 74373175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).