N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline

C35H43N3O5 — CID 155704651

IUPACN-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline
SMILESCC.COc1cc(C=O)c(N(C=O)CC2Cc3ccccc3N2C)cc1OCC1=CCCC=C1.COc1ccc(N)cc1
InChIInChI=1S/C26H28N2O4.C7H9NO.C2H6/c1-27-22(12-20-10-6-7-11-23(20)27)15-28(18-30)24-14-26(25(31-2)13-21(24)16-29)32-17-19-8-4-3-5-9-19;1-9-7-4-2-6(8)3-5-7;1-2/h4,6-11,13-14,16,18,22H,3,5,12,15,17H2,1-2H3;2-5H,8H2,1H3;1-2H3
InChIKeyNPSHVYDHVLZMRS-UHFFFAOYSA-N
MW585.75 g/mol
LogP6.49
Rot. Bonds10

About N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline

N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline (PubChem CID 155704651) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline.

Molecular Properties

Compound NameN-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline
PubChem CID155704651
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC NameN-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline
SMILESCC.COc1cc(C=O)c(N(C=O)CC2Cc3ccccc3N2C)cc1OCC1=CCCC=C1.COc1ccc(N)cc1
InChIInChI=1S/C26H28N2O4.C7H9NO.C2H6/c1-27-22(12-20-10-6-7-11-23(20)27)15-28(18-30)24-14-26(25(31-2)13-21(24)16-29)32-17-19-8-4-3-5-9-19;1-9-7-4-2-6(8)3-5-7;1-2/h4,6-11,13-14,16,18,22H,3,5,12,15,17H2,1-2H3;2-5H,8H2,1H3;1-2H3
InChIKeyNPSHVYDHVLZMRS-UHFFFAOYSA-N
XLogP6.49
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-formyl-4-methoxy-5-phenylmethoxyphenyl)-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide
CID 155174628
N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
CID 154934226
1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane
CID 145106990
4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
CID 145236794
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 70863616
5-methoxy-2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 8634050
N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide
CID 145236829
benzaldehyde;4-methoxyaniline
CID 159915454
2-[[5-[[3-amino-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]phenyl]methoxy]-4-methoxy-2-methylanilino]methyl]-2,3-dihydroindole-1-carbaldehyde;(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236795
4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane
CID 170585701
2-(4-aminophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 61027527

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline?
The IUPAC name of N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline (CID 155704651) is N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline.
What is the SMILES notation for N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline?
The canonical SMILES for N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline is CC.COc1cc(C=O)c(N(C=O)CC2Cc3ccccc3N2C)cc1OCC1=CCCC=C1.COc1ccc(N)cc1.
What is the InChIKey of N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline?
The InChIKey is NPSHVYDHVLZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4.C7H9NO.C2H6/c1-27-22(12-20-10-6-7-11-23(20)27)15-28(18-30)24-14-26(25(31-2)13-21(24)16-29)32-17-19-8-4-3-5-9-19;1-9-7-4-2-6(8)3-5-7;1-2/h4,6-11,13-14,16,18,22H,3,5,12,15,17H2,1-2H3;2-5H,8H2,1H3;1-2H3.
What are the key properties of N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline?
N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline has a molecular weight of 585.75 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline is sourced from PubChem (CID 155704651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).