N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

C33H33N7O4 — CID 10326105

IUPACN-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C
InChIInChI=1S/C33H33N7O4/c1-38(2)14-8-13-34-31(42)27-15-20(17-39(27)3)36-28(41)19-40-18-24(22-10-5-7-12-26(22)40)30-29(32(43)37-33(30)44)23-16-35-25-11-6-4-9-21(23)25/h4-7,9-12,15-18,35H,8,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43,44)
InChIKeyXEHLOWUQJDBYNM-UHFFFAOYSA-N
MW591.67 g/mol
LogP3.35
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10326105) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID10326105
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C
InChIInChI=1S/C33H33N7O4/c1-38(2)14-8-13-34-31(42)27-15-20(17-39(27)3)36-28(41)19-40-18-24(22-10-5-7-12-26(22)40)30-29(32(43)37-33(30)44)23-16-35-25-11-6-4-9-21(23)25/h4-7,9-12,15-18,35H,8,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43,44)
InChIKeyXEHLOWUQJDBYNM-UHFFFAOYSA-N
XLogP3.35
TPSA133.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 10326105) is N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is XEHLOWUQJDBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-38(2)14-8-13-34-31(42)27-15-20(17-39(27)3)36-28(41)19-40-18-24(22-10-5-7-12-26(22)40)30-29(32(43)37-33(30)44)23-16-35-25-11-6-4-9-21(23)25/h4-7,9-12,15-18,35H,8,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43,44).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10326105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).