3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

C32H36FN5O4 — CID 91029921

IUPAC3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CCN(C)CC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C32H36FN5O4/c1-36(2)16-17-37(3)20-28(39)38(4)25-12-10-24(11-13-25)34-31(22-7-5-6-21(18-22)8-15-29(40)41)30-26-14-9-23(33)19-27(26)35-32(30)42/h5-7,9-14,18-19,30H,8,15-17,20H2,1-4H3,(H,35,42)(H,40,41)/b34-31+
InChIKeyWRRAMNUANZKHQK-WUVHBKSUSA-N
MW573.67 g/mol
LogP4.16
Rot. Bonds12

About 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91029921) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID91029921
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC Name3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CCN(C)CC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C32H36FN5O4/c1-36(2)16-17-37(3)20-28(39)38(4)25-12-10-24(11-13-25)34-31(22-7-5-6-21(18-22)8-15-29(40)41)30-26-14-9-23(33)19-27(26)35-32(30)42/h5-7,9-14,18-19,30H,8,15-17,20H2,1-4H3,(H,35,42)(H,40,41)/b34-31+
InChIKeyWRRAMNUANZKHQK-WUVHBKSUSA-N
XLogP4.16
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-(2-oxo-3-phenyliminoindol-1-yl)acetamide
CID 156017730
tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70689205
tert-butyl N-[(2R)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70687140
tert-butyl N-[(2R)-1-[(3S)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 118718805
(4S)-5-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-[[4-methyl-2-[(3-methylbenzoyl)amino]pentanoyl]amino]pentanoic acid
CID 69865298
2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
CID 90698462
2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
CID 90701019
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate
CID 90704652
3-[3-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90711874
3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide
CID 90712508
2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
CID 90713271
N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 90717128

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91029921) is 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CCN(C)CC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is WRRAMNUANZKHQK-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-36(2)16-17-37(3)20-28(39)38(4)25-12-10-24(11-13-25)34-31(22-7-5-6-21(18-22)8-15-29(40)41)30-26-14-9-23(33)19-27(26)35-32(30)42/h5-7,9-14,18-19,30H,8,15-17,20H2,1-4H3,(H,35,42)(H,40,41)/b34-31+.
What are the key properties of 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 573.67 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91029921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).