3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate

C47H43N7O2 — CID 91547671

IUPAC3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2cn(CCCN)c3ccccc23)c1
InChIInChI=1S/C24H24N4.C23H19N3O2/c1-27-14-20(19-13-26-23-9-4-2-7-17(19)23)21(15-27)22-16-28(12-6-11-25)24-10-5-3-8-18(22)24;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22/h2-5,7-10,13-16,26H,6,11-12,25H2,1H3;3-14,24H,1-2H3
InChIKeyNGESHEODOJNOPL-UHFFFAOYSA-N
MW737.91 g/mol
LogP10.55
Rot. Bonds7

About 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate

3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate (PubChem CID 91547671) has the molecular formula C47H43N7O2 and a molecular weight of 737.91 g/mol. Its IUPAC name is 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Name3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
PubChem CID91547671
Molecular FormulaC47H43N7O2
Molecular Weight737.91 g/mol
Exact Mass737.35
IUPAC Name3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2cn(CCCN)c3ccccc23)c1
InChIInChI=1S/C24H24N4.C23H19N3O2/c1-27-14-20(19-13-26-23-9-4-2-7-17(19)23)21(15-27)22-16-28(12-6-11-25)24-10-5-3-8-18(22)24;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22/h2-5,7-10,13-16,26H,6,11-12,25H2,1H3;3-14,24H,1-2H3
InChIKeyNGESHEODOJNOPL-UHFFFAOYSA-N
XLogP10.55
TPSA103.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate with MolForge

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Related Compounds

Substance P [DArg1, DTrp5,7,9, Leu11]
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4-[2-(1H-indol-3-yl)ethylcarbamoyloxy]butyl N-[2-(1H-indol-3-yl)ethyl]carbamate
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3-[2-[3,5-bis(1H-indol-3-yl)pyridin-1-ium-1-yl]ethyl]-1H-indole bromide
CID 145968724
3,3'-(1H-Indol-3-ylmethylene)bis(2-methyl-1H-indole)
CID 11234661
Ilpwkwpwwpwpp-NH2
CID 16197752
Lpwkwpwwpwpp-NH2
CID 16197753
Ilpwkwpwwpwp-NH2
CID 16197754
Ilawkwawwawpp-NH2
CID 16197757
4-[[2-[2,2-bis(1H-indol-3-yl)ethyl]phenyl]iminomethyl]-N,N-dimethylaniline
CID 1648764

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate (CID 91547671) is 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate is COC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2cn(CCCN)c3ccccc23)c1.
What is the InChIKey of 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The InChIKey is NGESHEODOJNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4.C23H19N3O2/c1-27-14-20(19-13-26-23-9-4-2-7-17(19)23)21(15-27)22-16-28(12-6-11-25)24-10-5-3-8-18(22)24;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22/h2-5,7-10,13-16,26H,6,11-12,25H2,1H3;3-14,24H,1-2H3.
What are the key properties of 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate has a molecular weight of 737.91 g/mol, XLogP of 10.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 91547671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).