N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate

C35H34N4O3 — CID 139181110

IUPACN-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate
SMILESCCC(c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C)c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C.O
InChIInChI=1S/C35H32N4O2.H2O/c1-4-25(30-21(2)26-17-11-19-28(32(26)38-30)36-34(40)23-13-7-5-8-14-23)31-22(3)27-18-12-20-29(33(27)39-31)37-35(41)24-15-9-6-10-16-24;/h5-20,25,38-39H,4H2,1-3H3,(H,36,40)(H,37,41);1H2
InChIKeyMKARSKNKONEJFJ-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.49
Rot. Bonds7

About N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate

N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate (PubChem CID 139181110) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate.

Molecular Properties

Compound NameN-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate
PubChem CID139181110
Molecular FormulaC35H34N4O3
Molecular Weight558.68 g/mol
Exact Mass558.26
IUPAC NameN-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate
SMILESCCC(c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C)c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C.O
InChIInChI=1S/C35H32N4O2.H2O/c1-4-25(30-21(2)26-17-11-19-28(32(26)38-30)36-34(40)23-13-7-5-8-14-23)31-22(3)27-18-12-20-29(33(27)39-31)37-35(41)24-15-9-6-10-16-24;/h5-20,25,38-39H,4H2,1-3H3,(H,36,40)(H,37,41);1H2
InChIKeyMKARSKNKONEJFJ-UHFFFAOYSA-N
XLogP7.49
TPSA121.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate with MolForge

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Related Compounds

Arcyriaflavin A
CID 5327723
2-Methyl indole, 16
CID 25138258
(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one
CID 135497157
Indolocarbazole deriv. 4(j)
CID 5330801
N-[2-(diethylamino)ethyl]-2-[(3-{[2-(diethylamino)ethyl]carbamoyl}-1H-indol-2-yl)diselanyl]-1H-indole-3-carboxamide
CID 5328103
(2R)-2-amino-3-[2-({3-[(2R)-2-amino-2-(benzylcarbamoyl)ethyl]-1H-indol-2-yl}diselanyl)-1H-indol-3-yl]-N-benzylpropanamide
CID 5328107
4-(6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl)benzamide
CID 16062054
4-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141622000
diselenobis(1H-indole) deriv. 34
CID 5328108
N-(2,3-dimethylphenyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 5400827
N-(2,5-dimethylphenyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 5409743
(2R)-2-amino-3-[2-[[3-[(2S)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide
CID 44355907

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate?
The IUPAC name of N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate (CID 139181110) is N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate.
What is the SMILES notation for N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate?
The canonical SMILES for N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate is CCC(c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C)c1[nH]c2c(NC(=O)c3ccccc3)cccc2c1C.O.
What is the InChIKey of N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate?
The InChIKey is MKARSKNKONEJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O2.H2O/c1-4-25(30-21(2)26-17-11-19-28(32(26)38-30)36-34(40)23-13-7-5-8-14-23)31-22(3)27-18-12-20-29(33(27)39-31)37-35(41)24-15-9-6-10-16-24;/h5-20,25,38-39H,4H2,1-3H3,(H,36,40)(H,37,41);1H2.
What are the key properties of N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate?
N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate has a molecular weight of 558.68 g/mol, XLogP of 7.49, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate is sourced from PubChem (CID 139181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).