N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C40H43N9O5 — CID 146351451

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C40H43N9O5/c1-5-48(6-2)19-18-41-39(53)37-24(3)33(43-25(37)4)22-31-30-20-28(14-15-32(30)47-38(31)52)44-35(50)16-17-36(51)49-34-21-29(13-12-26(34)23-42-49)46-40(54)45-27-10-8-7-9-11-27/h7-15,20-23,43H,5-6,16-19H2,1-4H3,(H,41,53)(H,44,50)(H,47,52)(H2,45,46,54)/b31-22-
InChIKeyVBPWGSNMKKOTQL-VAMRJTSQSA-N
MW729.84 g/mol
LogP6.25
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 146351451) has the molecular formula C40H43N9O5 and a molecular weight of 729.84 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID146351451
Molecular FormulaC40H43N9O5
Molecular Weight729.84 g/mol
Exact Mass729.34
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C40H43N9O5/c1-5-48(6-2)19-18-41-39(53)37-24(3)33(43-25(37)4)22-31-30-20-28(14-15-32(30)47-38(31)52)44-35(50)16-17-36(51)49-34-21-29(13-12-26(34)23-42-49)46-40(54)45-27-10-8-7-9-11-27/h7-15,20-23,43H,5-6,16-19H2,1-4H3,(H,41,53)(H,44,50)(H,47,52)(H2,45,46,54)/b31-22-
InChIKeyVBPWGSNMKKOTQL-VAMRJTSQSA-N
XLogP6.25
TPSA182.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.84
LogP ≤ 56.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 146351451) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is VBPWGSNMKKOTQL-VAMRJTSQSA-N. The full InChI is InChI=1S/C40H43N9O5/c1-5-48(6-2)19-18-41-39(53)37-24(3)33(43-25(37)4)22-31-30-20-28(14-15-32(30)47-38(31)52)44-35(50)16-17-36(51)49-34-21-29(13-12-26(34)23-42-49)46-40(54)45-27-10-8-7-9-11-27/h7-15,20-23,43H,5-6,16-19H2,1-4H3,(H,41,53)(H,44,50)(H,47,52)(H2,45,46,54)/b31-22-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 729.84 g/mol, XLogP of 6.25, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 146351451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).