N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine

C27H34N4O2 — CID 89311643

IUPACN-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
SMILESC=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCN2CCOCC2)cc1)NO
InChIInChI=1S/C27H34N4O2/c1-22(29-32)6-7-23-8-10-24(11-9-23)21-31(15-14-30-16-18-33-19-17-30)13-12-25-20-28-27-5-3-2-4-26(25)27/h2-11,20,28-29,32H,1,12-19,21H2/b7-6+
InChIKeyBCOTZKBPOZQTGC-VOTSOKGWSA-N
MW446.60 g/mol
LogP4.05
Rot. Bonds11

About N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine

N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine (PubChem CID 89311643) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
PubChem CID89311643
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
SMILESC=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCN2CCOCC2)cc1)NO
InChIInChI=1S/C27H34N4O2/c1-22(29-32)6-7-23-8-10-24(11-9-23)21-31(15-14-30-16-18-33-19-17-30)13-12-25-20-28-27-5-3-2-4-26(25)27/h2-11,20,28-29,32H,1,12-19,21H2/b7-6+
InChIKeyBCOTZKBPOZQTGC-VOTSOKGWSA-N
XLogP4.05
TPSA63.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 142958278
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614241
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
CID 142124083
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate
CID 20579306
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
1-[2-(1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108988276
3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
CID 173170317

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine?
The IUPAC name of N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine (CID 89311643) is N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine.
What is the SMILES notation for N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine?
The canonical SMILES for N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine is C=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCN2CCOCC2)cc1)NO.
What is the InChIKey of N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine?
The InChIKey is BCOTZKBPOZQTGC-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-22(29-32)6-7-23-8-10-24(11-9-23)21-31(15-14-30-16-18-33-19-17-30)13-12-25-20-28-27-5-3-2-4-26(25)27/h2-11,20,28-29,32H,1,12-19,21H2/b7-6+.
What are the key properties of N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine?
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine has a molecular weight of 446.60 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine is sourced from PubChem (CID 89311643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).