1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea

C45H68N4O3 — CID 163712438

IUPAC1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CC2CCCC(C3CCCCCCCC(C)CCCCC3)[C@@H](C)CCC2)c1
InChIInChI=1S/C45H68N4O3/c1-31(2)39-28-40(43(51)29-42(39)50)44(46)49(45(47)52)37-23-24-41-36(27-37)25-26-48(41)30-34-18-13-17-33(4)38(22-14-19-34)35-20-11-7-5-6-9-15-32(3)16-10-8-12-21-35/h23-29,31-35,38,46,50-51H,5-22,30H2,1-4H3,(H2,47,52)/b46-44+/t32?,33-,34?,35?,38?/m0/s1
InChIKeyKKKWJZFQIFXFIY-CPGCJUPVSA-N
MW713.06 g/mol
LogP12.26
Rot. Bonds6

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea (PubChem CID 163712438) has the molecular formula C45H68N4O3 and a molecular weight of 713.06 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea
PubChem CID163712438
Molecular FormulaC45H68N4O3
Molecular Weight713.06 g/mol
Exact Mass712.53
IUPAC Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CC2CCCC(C3CCCCCCCC(C)CCCCC3)[C@@H](C)CCC2)c1
InChIInChI=1S/C45H68N4O3/c1-31(2)39-28-40(43(51)29-42(39)50)44(46)49(45(47)52)37-23-24-41-36(27-37)25-26-48(41)30-34-18-13-17-33(4)38(22-14-19-34)35-20-11-7-5-6-9-15-32(3)16-10-8-12-21-35/h23-29,31-35,38,46,50-51H,5-22,30H2,1-4H3,(H2,47,52)/b46-44+/t32?,33-,34?,35?,38?/m0/s1
InChIKeyKKKWJZFQIFXFIY-CPGCJUPVSA-N
XLogP12.26
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.06
LogP ≤ 512.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea?
The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea (CID 163712438) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea?
The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CC2CCCC(C3CCCCCCCC(C)CCCCC3)[C@@H](C)CCC2)c1.
What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea?
The InChIKey is KKKWJZFQIFXFIY-CPGCJUPVSA-N. The full InChI is InChI=1S/C45H68N4O3/c1-31(2)39-28-40(43(51)29-42(39)50)44(46)49(45(47)52)37-23-24-41-36(27-37)25-26-48(41)30-34-18-13-17-33(4)38(22-14-19-34)35-20-11-7-5-6-9-15-32(3)16-10-8-12-21-35/h23-29,31-35,38,46,50-51H,5-22,30H2,1-4H3,(H2,47,52)/b46-44+/t32?,33-,34?,35?,38?/m0/s1.
What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea?
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea has a molecular weight of 713.06 g/mol, XLogP of 12.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[[(5S)-5-methyl-6-(7-methylcyclotetradecyl)cyclononyl]methyl]indol-5-yl]urea is sourced from PubChem (CID 163712438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).