3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride

C30H27ClN4O3 — CID 70345286

IUPAC3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCOc1ccc2[nH]c(C)c(C3=C(c4c(Cc5cccc(CN)c5)[nH]c5ccccc45)C(=O)NC3=O)c2c1.Cl
InChIInChI=1S/C30H26N4O3.ClH/c1-16-25(21-14-19(37-2)10-11-23(21)32-16)27-28(30(36)34-29(27)35)26-20-8-3-4-9-22(20)33-24(26)13-17-6-5-7-18(12-17)15-31;/h3-12,14,32-33H,13,15,31H2,1-2H3,(H,34,35,36);1H
InChIKeyDCMPJWPLBZQOPF-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.00
Rot. Bonds6

About 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride

3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 70345286) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
PubChem CID70345286
Molecular FormulaC30H27ClN4O3
Molecular Weight527.02 g/mol
Exact Mass526.18
IUPAC Name3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCOc1ccc2[nH]c(C)c(C3=C(c4c(Cc5cccc(CN)c5)[nH]c5ccccc45)C(=O)NC3=O)c2c1.Cl
InChIInChI=1S/C30H26N4O3.ClH/c1-16-25(21-14-19(37-2)10-11-23(21)32-16)27-28(30(36)34-29(27)35)26-20-8-3-4-9-22(20)33-24(26)13-17-6-5-7-18(12-17)15-31;/h3-12,14,32-33H,13,15,31H2,1-2H3,(H,34,35,36);1H
InChIKeyDCMPJWPLBZQOPF-UHFFFAOYSA-N
XLogP5.00
TPSA113.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 70345134
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357
5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934
3-bromo-4-(2-ethyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11688308
3-amino-6-methoxy-2-methyl-1H-quinolin-4-one
CID 91619118
2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 175479256
3-[2-[1,2-bis(methylamino)propyl]-1H-indol-3-yl]-4-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
CID 67592607
[2-[(3-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004539
4-(aminomethyl)-6-methoxy-1H-quinolin-2-one
CID 82506632
[3-[(2,5-dimethoxyphenyl)methyl]phenyl]methanamine
CID 116926180
6-methoxy-2,3-dimethyl-9H-carbazole-1,4-dione
CID 11043317
5-methoxy-2-methyl-3-thiophen-2-yl-1H-indole
CID 53235789

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 70345286) is 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride is COc1ccc2[nH]c(C)c(C3=C(c4c(Cc5cccc(CN)c5)[nH]c5ccccc45)C(=O)NC3=O)c2c1.Cl.
What is the InChIKey of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is DCMPJWPLBZQOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3.ClH/c1-16-25(21-14-19(37-2)10-11-23(21)32-16)27-28(30(36)34-29(27)35)26-20-8-3-4-9-22(20)33-24(26)13-17-6-5-7-18(12-17)15-31;/h3-12,14,32-33H,13,15,31H2,1-2H3,(H,34,35,36);1H.
What are the key properties of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 527.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 70345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).