benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate

C30H31N3O2 — CID 143202801

IUPACbenzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
SMILESC/C=C\C(=C/C)Nc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O2/c1-3-10-24(4-2)32-25-15-17-26(18-16-25)33-29(30(34)35-21-22-11-6-5-7-12-22)19-23-20-31-28-14-9-8-13-27(23)28/h3-18,20,29,31-33H,19,21H2,1-2H3/b10-3-,24-4+
InChIKeyMDCLVXYJERDNJH-IKTCGKRZSA-N
MW465.60 g/mol
LogP6.83
Rot. Bonds10

About benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate

benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate (PubChem CID 143202801) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
PubChem CID143202801
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Namebenzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
SMILESC/C=C\C(=C/C)Nc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O2/c1-3-10-24(4-2)32-25-15-17-26(18-16-25)33-29(30(34)35-21-22-11-6-5-7-12-22)19-23-20-31-28-14-9-8-13-27(23)28/h3-18,20,29,31-33H,19,21H2,1-2H3/b10-3-,24-4+
InChIKeyMDCLVXYJERDNJH-IKTCGKRZSA-N
XLogP6.83
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate
CID 177443805
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CID 2213502
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
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CID 10318477
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CID 134974611
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155523459
benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
CID 57168458
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate (CID 143202801) is benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate is C/C=C\C(=C/C)Nc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is MDCLVXYJERDNJH-IKTCGKRZSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-3-10-24(4-2)32-25-15-17-26(18-16-25)33-29(30(34)35-21-22-11-6-5-7-12-22)19-23-20-31-28-14-9-8-13-27(23)28/h3-18,20,29,31-33H,19,21H2,1-2H3/b10-3-,24-4+.
What are the key properties of benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate?
benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 465.60 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 143202801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).